Information card for entry 2007074

Structure parameters

• Formula: C14 H11 N3 O5 S
• Calculated formula: C14 H11 N3 O5 S
• SMILES: c1(cc(ccc1Sc1ccccc1NC(=O)C)N(=O)=O)N(=O)=O
• Title of publication: 2-Acétamido-2',4'-dinitrodiphénylsulfure
• Authors of publication: Hdii, Fatiha; Reboul, Jean-Pierre; Barbe, Jacques; Siri, Didier; Pepe, Gerard
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 3
• Pages of publication: 391 - 392
• a: 8.597 ± 0.001 Å
• b: 15.42 ± 0.002 Å
• c: 22.449 ± 0.003 Å
• α: 90°
• β: 90 ± 0.02°
• γ: 90°
• Cell volume: 2976 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0476
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for all reflections: 0.0897
• Weighted residual factors for significantly intense reflections: 0.0893
• Goodness-of-fit parameter for all reflections: 0.968
• Goodness-of-fit parameter for significantly intense reflections: 1.292
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No