Information card for entry 7714341

Structure parameters

• Formula: C26 H28 In N O8 S4
• Calculated formula: C26 H28 In N O8 S4
• SMILES: [In](SC(=O)c1ccco1)(SC(=O)c1ccco1)(SC(=O)c1occc1)SC(=O)c1occc1.[NH+](CC)(CC)CC
• Title of publication: Synthesis and Structural Features of Indium(III) furan-2-thiocarboxylates: Efficient Catalytic Activity Toward Multicomponent Reactions via Knoevenagel Condensation
• Authors of publication: Kumar, Krishna; Sahani, Raj Kumar; Garai, Somenath; Bhattacharya, Subrato
• Journal of publication: Dalton Transactions
• Year of publication: 2023
• a: 18.1455 ± 0.0014 Å
• b: 10.9826 ± 0.0008 Å
• c: 16.0897 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3206.4 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0682
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.1173
• Weighted residual factors for all reflections included in the refinement: 0.1318
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No