Information card for entry 7114011

Structure parameters

• Formula: C34 H38 In N O5 S4
• Calculated formula: C34 H36 In N O5 S4
• SMILES: [In](SC(=O)c1ccccc1)(SC(=O)c1ccccc1)(SC(=O)c1ccccc1)SC(=O)c1ccccc1.O.[NH+](CC)(CC)CC
• Title of publication: Heterogeneous reaction route to CuInS2 thin films
• Authors of publication: Lin, Ming; Loh, Kian Ping; Deivaraj, Theivanayagam C.; Vittal, Jagadese J.
• Journal of publication: Chemical Communications
• Year of publication: 2002
• Journal issue: 13
• Pages of publication: 1400
• a: 12.9124 ± 0.0006 Å
• b: 12.9187 ± 0.0007 Å
• c: 21.561 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3596.6 ± 0.3 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0514
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.1029
• Weighted residual factors for all reflections included in the refinement: 0.1072
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No