Information card for entry 4331797

Structure parameters

• Formula: C56 H52 In2 N6 P4 S4
• Calculated formula: C56 H52 In2 N6 P4 S4
• SMILES: [S]1[In]2(C)(n3c(c(n[n]3[In]3(n4c(c(n[n]24)P(=S)(c2ccccc2)c2ccccc2)P(c2ccccc2)(c2ccccc2)=[S]3)(C)C)P(=S)(c2ccccc2)c2ccccc2)P=1(c1ccccc1)c1ccccc1)C
• Title of publication: Unusual In2N4Cores in Complexes Containing Triazole-Based Chalcogen−Phosphoranyl Ligands
• Authors of publication: Moya-Cabrera, Mónica; Jancik, Vojtech; Castro, Rafael A.; Herbst-Irmer, Regine; Roesky, Herbert W.
• Journal of publication: Inorganic Chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 13
• Pages of publication: 5167 - 5171
• a: 11.431 ± 0.003 Å
• b: 11.503 ± 0.003 Å
• c: 11.741 ± 0.003 Å
• α: 86.24 ± 0.03°
• β: 85.73 ± 0.03°
• γ: 63.71 ± 0.03°
• Cell volume: 1379.4 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0175
• Residual factor for significantly intense reflections: 0.0171
• Weighted residual factors for significantly intense reflections: 0.0444
• Weighted residual factors for all reflections included in the refinement: 0.0459
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No