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Information card for entry 7245912
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Coordinates | 7245912.cif |
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Original paper (by DOI) | HTML |
Formula | C8 H6 N4 O S |
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Calculated formula | C8 H6 N4 O S |
Title of publication | Polymorphism in carboxamide compounds with high-Z′ crystal structures |
Authors of publication | Tavakoli-Quchani, Fatemeh; Salimi, Alireza; Notash, Behrouz; Samie, Ali; Garrison, Jered C. |
Journal of publication | CrystEngComm |
Year of publication | 2023 |
Journal volume | 25 |
Journal issue | 2 |
Pages of publication | 299 - 308 |
a | 19.883 ± 0.004 Å |
b | 7.0318 ± 0.0014 Å |
c | 25.673 ± 0.005 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 3589.4 ± 1.2 Å3 |
Cell temperature | 298 ± 2 K |
Ambient diffraction temperature | 298 ± 2 K |
Number of distinct elements | 5 |
Space group number | 61 |
Hermann-Mauguin space group symbol | P b c a |
Hall space group symbol | -P 2ac 2ab |
Residual factor for all reflections | 0.3369 |
Residual factor for significantly intense reflections | 0.0633 |
Weighted residual factors for significantly intense reflections | 0.0536 |
Weighted residual factors for all reflections included in the refinement | 0.0942 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.704 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
281438 (current) | 2023-03-04 | cif/ Updating files of 7245912, 7245913, 7245914 Original log message: Adding full bibliography for 7245912--7245914.cif. |
7245912.cif |
279552 | 2022-11-25 | cif/ Adding structures of 7245912, 7245913, 7245914 via cif-deposit CGI script. |
7245912.cif |
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Users of the data should acknowledge the original authors of the
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