Redetermination of cytosinium hydrogen maleate–cytosine (1/1) from the original data
The title salt, C4H6N3O+·C4H3O4−·C4H5N3O, has been redetermined from the data published by Benali-Cherif, Falek & Direm [Acta Cryst. (2009), E65, o3058–o3059]. The improvement of the present redetermination consists in the discovery of the splitting of one of the H atoms into two disordered posi...
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| Format: | Article |
| Language: | English |
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International Union of Crystallography
2016-04-01
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| Series: | Acta Crystallographica Section E: Crystallographic Communications |
| Subjects: | |
| Online Access: | http://scripts.iucr.org/cgi-bin/paper?S2056989016003923 |
| _version_ | 1798025958653952000 |
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| author | Jan Fábry |
| author_facet | Jan Fábry |
| author_sort | Jan Fábry |
| collection | DOAJ |
| description | The title salt, C4H6N3O+·C4H3O4−·C4H5N3O, has been redetermined from the data published by Benali-Cherif, Falek & Direm [Acta Cryst. (2009), E65, o3058–o3059]. The improvement of the present redetermination consists in the discovery of the splitting of one of the H atoms into two disordered positions, the occupancies of which are equal to 0.55 (2) and 0.45 (2). These H atoms are involved in an N...N hydrogen bond and are shifted towards its centre. The disorder of these H atoms is in agreement with a similar environment of the two independent, but chemically equivalent, cytosinium/cytosine molecules. |
| first_indexed | 2024-04-11T18:28:26Z |
| format | Article |
| id | doaj.art-2c28b670cc684a7b99a8739a1b6794e8 |
| institution | Directory Open Access Journal |
| issn | 2056-9890 |
| language | English |
| last_indexed | 2024-04-11T18:28:26Z |
| publishDate | 2016-04-01 |
| publisher | International Union of Crystallography |
| record_format | Article |
| series | Acta Crystallographica Section E: Crystallographic Communications |
| spelling | doaj.art-2c28b670cc684a7b99a8739a1b6794e82022-12-22T04:09:33ZengInternational Union of CrystallographyActa Crystallographica Section E: Crystallographic Communications2056-98902016-04-0172450951110.1107/S2056989016003923su5280Redetermination of cytosinium hydrogen maleate–cytosine (1/1) from the original dataJan Fábry0Inst. of Physics of the Czech Academy of Sciences, Na Slovance 2, 182 21 Praha 8, Czech RepublicThe title salt, C4H6N3O+·C4H3O4−·C4H5N3O, has been redetermined from the data published by Benali-Cherif, Falek & Direm [Acta Cryst. (2009), E65, o3058–o3059]. The improvement of the present redetermination consists in the discovery of the splitting of one of the H atoms into two disordered positions, the occupancies of which are equal to 0.55 (2) and 0.45 (2). These H atoms are involved in an N...N hydrogen bond and are shifted towards its centre. The disorder of these H atoms is in agreement with a similar environment of the two independent, but chemically equivalent, cytosinium/cytosine molecules.http://scripts.iucr.org/cgi-bin/paper?S2056989016003923crystal structureredeterminationhydrogen bondingrefinement constraintsrefinement restraintsCambridge Structural Database |
| spellingShingle | Jan Fábry Redetermination of cytosinium hydrogen maleate–cytosine (1/1) from the original data Acta Crystallographica Section E: Crystallographic Communications crystal structure redetermination hydrogen bonding refinement constraints refinement restraints Cambridge Structural Database |
| title | Redetermination of cytosinium hydrogen maleate–cytosine (1/1) from the original data |
| title_full | Redetermination of cytosinium hydrogen maleate–cytosine (1/1) from the original data |
| title_fullStr | Redetermination of cytosinium hydrogen maleate–cytosine (1/1) from the original data |
| title_full_unstemmed | Redetermination of cytosinium hydrogen maleate–cytosine (1/1) from the original data |
| title_short | Redetermination of cytosinium hydrogen maleate–cytosine (1/1) from the original data |
| title_sort | redetermination of cytosinium hydrogen maleate cytosine 1 1 from the original data |
| topic | crystal structure redetermination hydrogen bonding refinement constraints refinement restraints Cambridge Structural Database |
| url | http://scripts.iucr.org/cgi-bin/paper?S2056989016003923 |
| work_keys_str_mv | AT janfabry redeterminationofcytosiniumhydrogenmaleatecytosine11fromtheoriginaldata |