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Information card for entry 2242546
Preview
Coordinates | 2242546.cif |
---|---|
Structure factors | 2242546.hkl |
Original IUCr paper | HTML |
Chemical name | Ethane-1,2-diaminium 3-[2-(1,3-dioxo-1,3-diphenylpropan-2-ylidene)hydrazinyl]-5-nitro-2-oxidobenzenesulfonate dihydrate |
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Formula | C23 H27 N5 O10 S |
Calculated formula | C23 H27 N5 O10 S |
SMILES | c1(cc(cc(c1[O-])S(=O)(=O)[O-])N(=O)=O)N/N=C(\C(=O)c1ccccc1)C(=O)c1ccccc1.C(C[NH3+])[NH3+].O.O |
Title of publication | Crystal structure and Hirshfeld surface analysis of ethane-1,2-diaminium 3-[2-(1,3-dioxo-1,3-diphenylpropan-2-ylidene)hydrazinyl]-5-nitro-2-oxidobenzenesulfonate dihydrate |
Authors of publication | Atioğlu, Zeliha; Akkurt, Mehmet; Toze, Flavien A. A.; Huseynov, Fatali E.; Hajiyeva, Sarvinaz F. |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2018 |
Journal volume | 74 |
Journal issue | 7 |
Pages of publication | 1021 - 1025 |
a | 7.059 ± 0.0006 Å |
b | 23.851 ± 0.002 Å |
c | 15.3622 ± 0.0013 Å |
α | 90° |
β | 93.337 ± 0.003° |
γ | 90° |
Cell volume | 2582.1 ± 0.4 Å3 |
Cell temperature | 296 ± 2 K |
Ambient diffraction temperature | 296 ± 2 K |
Number of distinct elements | 5 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.0692 |
Residual factor for significantly intense reflections | 0.0426 |
Weighted residual factors for significantly intense reflections | 0.0988 |
Weighted residual factors for all reflections included in the refinement | 0.1123 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.018 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2242546.html
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