Information card for entry 2209262

Structure parameters

• Chemical name: 1-(4-Nitrobenzoyl)thiosemicarbazide monohydrate
• Formula: C8 H10 N4 O4 S
• Calculated formula: C8 H10 N4 O4 S
• SMILES: c1(ccc(cc1)N(=O)=O)C(=O)NNC(=S)N.O
• Title of publication: 1-(4-Nitrobenzoyl)thiosemicarbazide monohydrate: a three-dimensional hydrogen-bonded framework structure
• Authors of publication: Adriana Lages; Núbia Boechat; W. Bruce Kover; Solange M. S. V. Wardell; Janet M. S. Skakle
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 6
• Pages of publication: o2563 - o2565
• a: 6.0621 ± 0.0002 Å
• b: 7.3991 ± 0.0003 Å
• c: 12.2661 ± 0.0005 Å
• α: 75.9684 ± 0.0016°
• β: 85.112 ± 0.002°
• γ: 88.903 ± 0.002°
• Cell volume: 531.83 ± 0.04 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0362
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for significantly intense reflections: 0.0881
• Weighted residual factors for all reflections included in the refinement: 0.0912
• Goodness-of-fit parameter for all reflections included in the refinement: 1.124
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes