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Information card for entry 1567126
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Coordinates | 1567126.cif |
---|---|
Original IUCr paper | HTML |
Formula | C50 H52 N6 O15 S2 |
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Calculated formula | C50 H52 N6 O15 S2 |
Title of publication | Structure–property relations of a unique and systematic dataset of 19 isostructural multicomponent apremilast forms |
Authors of publication | Jirát, Jan; Babor, Martin; Ridvan, Luděk; Skořepová, Eliška; Dušek, Michal; Šoóš, Miroslav |
Journal of publication | IUCrJ |
Year of publication | 2022 |
Journal volume | 9 |
Journal issue | 4 |
a | 12.8876 ± 0.0001 Å |
b | 12.8876 ± 0.0001 Å |
c | 29.4547 ± 0.0002 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 4892.14 ± 0.06 Å3 |
Cell temperature | 120 K |
Ambient diffraction temperature | 120 K |
Number of distinct elements | 5 |
Space group number | 92 |
Hermann-Mauguin space group symbol | P 41 21 2 |
Hall space group symbol | P 4abw 2nw |
Residual factor for all reflections | 0.0393 |
Residual factor for significantly intense reflections | 0.0389 |
Weighted residual factors for all reflections | 0.106 |
Weighted residual factors for significantly intense reflections | 0.1056 |
Weighted residual factors for all reflections included in the refinement | 0.106 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.0243 |
Diffraction radiation wavelength | 1.5418 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
276036 (current) | 2022-06-15 | cif/ Adding structures of 1567116, 1567117, 1567118, 1567119, 1567120, 1567121, 1567122, 1567123, 1567124, 1567125, 1567126, 1567127, 1567128, 1567129, 1567130 via cif-deposit CGI script. |
1567126.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.