Information card for entry 7216731

Structure parameters

• Formula: C13 H12 N2 O5 S
• Calculated formula: C13 H10 N2 O5 S
• 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: 3.9606 ± 0.0003 Å
• b: 12.1751 ± 0.0008 Å
• c: 31.027 ± 0.002 Å
• α: 90°
• β: 93.629 ± 0.003°
• γ: 90°
• Cell volume: 1493.14 ± 0.18 ų
• 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: 0.0702
• Residual factor for significantly intense reflections: 0.0576
• Weighted residual factors for significantly intense reflections: 0.1757
• Weighted residual factors for all reflections included in the refinement: 0.1888
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No