Information card for entry 4311806

Structure parameters

• Formula: C72 H60 N2 P4 Se10 Te
• Calculated formula: C72 H60 N2 P4 Se10 Te
• SMILES: c1(ccccc1)P(c1ccccc1)(=N[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1.[Se]1[Se][Se][Se][Se][Te]21[Se][Se][Se][Se][Se]2.c1(ccccc1)P(c1ccccc1)(=N[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1
• Title of publication: Syntheses and Characterization of Some Mixed Te/Se Polychalcogenide Anions [TemSen]2-
• Authors of publication: Perumal Sekar; James A. Ibers
• Journal of publication: Inorganic Chemistry
• Year of publication: 2004
• Journal volume: 43
• Pages of publication: 5436 - 5441
• a: 11.054 ± 0.0008 Å
• b: 18.4274 ± 0.0014 Å
• c: 17.8437 ± 0.0013 Å
• α: 90°
• β: 95.441 ± 0.001°
• γ: 90°
• Cell volume: 3618.3 ± 0.5 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.1126
• Residual factor for significantly intense reflections: 0.0587
• Weighted residual factors for significantly intense reflections: 0.1648
• Weighted residual factors for all reflections included in the refinement: 0.1993
• Goodness-of-fit parameter for all reflections included in the refinement: 1.183
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No