Information card for entry 4331799

Structure parameters

• Formula: C64 H68 In2 N6 O4 P4 Se2
• Calculated formula: C64 H68 In2 N6 O4 P4 Se2
• SMILES: c12c(n[n]3n1[In]([O]=P2(c1ccccc1)c1ccccc1)(C)(C)[n]1n2c(c(n1)P(c1ccccc1)(c1ccccc1)=[Se])P(=[O][In]32(C)C)(c1ccccc1)c1ccccc1)P(c1ccccc1)(=[Se])c1ccccc1.O1CCCC1.O1CCCC1
• 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: 8.266 ± 0.002 Å
• b: 12.569 ± 0.003 Å
• c: 16.847 ± 0.003 Å
• α: 74.98 ± 0.03°
• β: 79.71 ± 0.03°
• γ: 72.69 ± 0.03°
• Cell volume: 1604.1 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0422
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.0701
• Weighted residual factors for all reflections included in the refinement: 0.0737
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No