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Information card for entry 7216727
Preview
Coordinates | 7216727.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 | 24.4212 ± 0.0006 Å |
b | 8.3161 ± 0.0002 Å |
c | 13.2973 ± 0.0004 Å |
α | 90° |
β | 92.341 ± 0.002° |
γ | 90° |
Cell volume | 2698.28 ± 0.12 Å3 |
Cell temperature | 296 ± 2 K |
Ambient diffraction temperature | 296 ± 2 K |
Number of distinct elements | 5 |
Space group number | 15 |
Hermann-Mauguin space group symbol | C 1 2/c 1 |
Hall space group symbol | -C 2yc |
Residual factor for all reflections | 0.1009 |
Residual factor for significantly intense reflections | 0.0461 |
Weighted residual factors for significantly intense reflections | 0.1219 |
Weighted residual factors for all reflections included in the refinement | 0.1494 |
Goodness-of-fit parameter for all reflections included in the refinement | 1 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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