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Information card for entry 7216241
Preview
Coordinates | 7216241.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | COCRYSTAL 1 |
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Formula | C12 H13 Cl N6 O5 S2 |
Calculated formula | C12 H13 Cl N6 O5 S2 |
SMILES | Clc1c(S(=O)(=O)N)cc2S(=O)(=O)NCNc2c1.O=C(c1nccnc1)N |
Title of publication | Structural and physicochemical aspects of hydrochlorothiazide co-crystals |
Authors of publication | Wang, Jian-Rong; Ye, Chanjuan; Mei, Xuefeng |
Journal of publication | CrystEngComm |
Year of publication | 2014 |
Journal volume | 16 |
Journal issue | 30 |
Pages of publication | 6996 |
a | 7.673 ± 0.006 Å |
b | 13.318 ± 0.011 Å |
c | 16.25 ± 0.014 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 1661 ± 2 Å3 |
Cell temperature | 296 ± 2 K |
Ambient diffraction temperature | 296 ± 2 K |
Number of distinct elements | 6 |
Space group number | 19 |
Hermann-Mauguin space group symbol | P 21 21 21 |
Hall space group symbol | P 2ac 2ab |
Residual factor for all reflections | 0.112 |
Residual factor for significantly intense reflections | 0.0538 |
Weighted residual factors for significantly intense reflections | 0.0996 |
Weighted residual factors for all reflections included in the refinement | 0.1215 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.022 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
180493 (current) | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/62. |
7216241.cif |
121579 | 2014-08-08 | cif/ Updating files of 7216241, 7216242, 7216243, 7216244 Original log message: Adding full bibliography for 7216241--7216244.cif. |
7216241.cif |
115050 | 2014-06-02 | cif/ Adding structures of 7216241, 7216242, 7216243, 7216244 via cif-deposit CGI script. |
7216241.cif |
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Users of the data should acknowledge the original authors of the
structural data.