Information card for entry 4310258

Structure parameters

• Formula: C14 H11 N O2 S
• Calculated formula: C14 H11 N O2 S
• SMILES: SCCN1C(=O)c2cccc3cccc(C1=O)c23
• Title of publication: Secondary Bonding Interactions Observed in Two Arsenic Thiolate Complexes
• Authors of publication: Timothy G. Carter; Elisabeth Rather Healey; Melanie A. Pitt; Darren W. Johnson
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 9634 - 9636
• a: 8.1026 ± 0.0011 Å
• b: 12.9398 ± 0.0017 Å
• c: 11.2969 ± 0.0016 Å
• α: 90°
• β: 91.735 ± 0.003°
• γ: 90°
• Cell volume: 1183.9 ± 0.3 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.132
• Residual factor for significantly intense reflections: 0.0614
• Weighted residual factors for significantly intense reflections: 0.1487
• Weighted residual factors for all reflections included in the refinement: 0.1827
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No