Information card for entry 2227528

Structure parameters

• Chemical name: 2-Chloro-5-nitrobenzaldehyde thiosemicarbazone
• Formula: C8 H7 Cl N4 O2 S
• Calculated formula: C8 H7 Cl N4 O2 S
• SMILES: Clc1c(cc(N(=O)=O)cc1)/C=N/NC(=S)N
• Title of publication: 2-Chloro-5-nitrobenzaldehyde thiosemicarbazone
• Authors of publication: Hao, Yu-Mei
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 10
• Pages of publication: o2528
• a: 11.611 ± 0.002 Å
• b: 8.439 ± 0.002 Å
• c: 12.016 ± 0.003 Å
• α: 90°
• β: 113.909 ± 0.002°
• γ: 90°
• Cell volume: 1076.4 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• 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: 0.0708
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.0943
• Weighted residual factors for all reflections included in the refinement: 0.1106
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes