Information card for entry 1501460

Structure parameters

• Formula: C30 H23 N Na O4 S4
• Calculated formula: C30 H23 In N Na O4 S4
• SMILES: [In](SC(=O)c1ccccc1)(SC(=O)c1ccccc1)(SC(=O)c1ccccc1)SC(=O)c1ccccc1.[Na+].N#CC
• Title of publication: New Metalloligands [M(SC{O}Ph)4]-: Synthesis and Characterization of Polymeric [A(MeCN)x{M(SC{O}Ph)4}] Compounds (A = Li, Na and K; M = Ga and In; x= 0-2)
• Authors of publication: Theivanayagam C. Deivaraj; Wei Hoon Lye; Jagadese J. Vittal
• Journal of publication: Inorganic Chemistry
• Year of publication: 2002
• Journal volume: 41
• Pages of publication: 3755 - 3760
• a: 10.5774 ± 0.0007 Å
• b: 21.9723 ± 0.0015 Å
• c: 14.4196 ± 0.001 Å
• α: 90°
• β: 110.121 ± 0.001°
• γ: 90°
• Cell volume: 3146.7 ± 0.4 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 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: 0.0364
• Residual factor for significantly intense reflections: 0.025
• Weighted residual factors for significantly intense reflections: 0.0514
• Weighted residual factors for all reflections included in the refinement: 0.0557
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No