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Information card for entry 7216730
Preview
Coordinates | 7216730.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C13 H10 N2 O4 S |
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Calculated formula | C13 H10 N2 O4 S |
SMILES | S(c1ccc(N(=O)=O)cc1)Cc1ccc(N(=O)=O)cc1 |
Title of publication | Efficient solvent-controlled crystallization of pure polymorphs of 1-nitro-4-(4-nitrophenylmethylthio)benzene |
Authors of publication | Wan, Chong-Qing; Li, Ai-Min; Al-Thabaiti, Shaeel A.; El-Mosslamy, El-Sayed H.; Mak, Thomas C. W. |
Journal of publication | CrystEngComm |
Year of publication | 2014 |
Journal volume | 16 |
Journal issue | 38 |
Pages of publication | 8960 |
a | 13.103 ± 0.0007 Å |
b | 13.866 ± 0.0008 Å |
c | 15.6862 ± 0.001 Å |
α | 81.809 ± 0.004° |
β | 71.861 ± 0.003° |
γ | 79.628 ± 0.003° |
Cell volume | 2652.7 ± 0.3 Å3 |
Cell temperature | 296 ± 2 K |
Ambient diffraction temperature | 296 ± 2 K |
Number of distinct elements | 5 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.234 |
Residual factor for significantly intense reflections | 0.0877 |
Weighted residual factors for significantly intense reflections | 0.2065 |
Weighted residual factors for all reflections included in the refinement | 0.2894 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.987 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/7216730.html
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