Accurate intensity integration in the twinned γ-form of o-nitroaniline
o-Nitroaniline, C6H6N2O3, is known to be polymorphic. The α-form is probably amorphous, while the β- and γ-forms are crystalline. Difficulties with the unit-cell determination of the γ-form were reported as a consequence of twinning. In this paper, newly recorded diffraction data of the γ-form of o-...
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| Format: | Article |
| Language: | English |
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International Union of Crystallography
2022-11-01
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| Series: | IUCrData |
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| Online Access: | http://scripts.iucr.org/cgi-bin/paper?S2414314622010598 |
| _version_ | 1811185855512969216 |
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| author | Martin Lutz Loes Kroon-Batenburg |
| author_facet | Martin Lutz Loes Kroon-Batenburg |
| author_sort | Martin Lutz |
| collection | DOAJ |
| description | o-Nitroaniline, C6H6N2O3, is known to be polymorphic. The α-form is probably amorphous, while the β- and γ-forms are crystalline. Difficulties with the unit-cell determination of the γ-form were reported as a consequence of twinning. In this paper, newly recorded diffraction data of the γ-form of o-nitroaniline are described that were processed taking into account the two twin lattices. Data were partly deconvoluted and much better agreement was obtained in terms of R1 values and C—C bond precision. The availability of raw data and proper reprocessing using twin lattices is by far superior to efforts to de-twin processed structure factors. |
| first_indexed | 2024-04-11T13:37:26Z |
| format | Article |
| id | doaj.art-43bd8a4d50f54ee3b547d9492ab34c09 |
| institution | Directory Open Access Journal |
| issn | 2414-3146 |
| language | English |
| last_indexed | 2024-04-11T13:37:26Z |
| publishDate | 2022-11-01 |
| publisher | International Union of Crystallography |
| record_format | Article |
| series | IUCrData |
| spelling | doaj.art-43bd8a4d50f54ee3b547d9492ab34c092022-12-22T04:21:26ZengInternational Union of CrystallographyIUCrData2414-31462022-11-01711x22105910.1107/S2414314622010598ii4001Accurate intensity integration in the twinned γ-form of o-nitroanilineMartin Lutz0Loes Kroon-Batenburg1Department of Chemistry, Structural Biochemistry, Bijvoet Centre for Biomolecular Research, Faculty of Science, Utrecht University, Utrecht, The NetherlandsDepartment of Chemistry, Structural Biochemistry, Bijvoet Centre for Biomolecular Research, Faculty of Science, Utrecht University, Utrecht, The Netherlandso-Nitroaniline, C6H6N2O3, is known to be polymorphic. The α-form is probably amorphous, while the β- and γ-forms are crystalline. Difficulties with the unit-cell determination of the γ-form were reported as a consequence of twinning. In this paper, newly recorded diffraction data of the γ-form of o-nitroaniline are described that were processed taking into account the two twin lattices. Data were partly deconvoluted and much better agreement was obtained in terms of R1 values and C—C bond precision. The availability of raw data and proper reprocessing using twin lattices is by far superior to efforts to de-twin processed structure factors.http://scripts.iucr.org/cgi-bin/paper?S2414314622010598twinningscatteringtwin interfaceraw data |
| spellingShingle | Martin Lutz Loes Kroon-Batenburg Accurate intensity integration in the twinned γ-form of o-nitroaniline IUCrData twinning scattering twin interface raw data |
| title | Accurate intensity integration in the twinned γ-form of o-nitroaniline |
| title_full | Accurate intensity integration in the twinned γ-form of o-nitroaniline |
| title_fullStr | Accurate intensity integration in the twinned γ-form of o-nitroaniline |
| title_full_unstemmed | Accurate intensity integration in the twinned γ-form of o-nitroaniline |
| title_short | Accurate intensity integration in the twinned γ-form of o-nitroaniline |
| title_sort | accurate intensity integration in the twinned γ form of o nitroaniline |
| topic | twinning scattering twin interface raw data |
| url | http://scripts.iucr.org/cgi-bin/paper?S2414314622010598 |
| work_keys_str_mv | AT martinlutz accurateintensityintegrationinthetwinnedgformofonitroaniline AT loeskroonbatenburg accurateintensityintegrationinthetwinnedgformofonitroaniline |