Information card for entry 2204692

Structure parameters

• Chemical name: tetrakis(tetraphenylphosphonium) dodecacyano-hexahedro-tetratelluriumtetrarhenium(IV) trihydrate
• Formula: C108 H86 N12 O3 P4 Re4 Te4
• Calculated formula: C108 H80 N12 O3 P4 Re4 Te4
• SMILES: [Re]1([Te]2[Re]([Te]3[Re]45(C#N)(C#N)C#N)([Te]14)(C#N)(C#N)C#N)([Te]5[Re]23(C#N)(C#N)C#N)(C#N)(C#N)C#N.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.O.O.O
• Title of publication: A new chalcocyanide cubane rhenium salt: tetrakis(tetraphenylphosphonium) dodecacyano-<i>hexahedro</i>-tetratelluriumtetrarhenate(IV) trihydrate
• Authors of publication: Efremova, Olga A.; Mironov, Yuri V.; Kuratieva, Natalia V.; Fedorov, Vladimir E.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 12
• Pages of publication: m1817 - m1818
• a: 15.4635 ± 0.0008 Å
• b: 24.1703 ± 0.0011 Å
• c: 28.5358 ± 0.0011 Å
• α: 90°
• β: 105.181 ± 0.001°
• γ: 90°
• Cell volume: 10293.3 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1489
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for significantly intense reflections: 0.087
• Weighted residual factors for all reflections included in the refinement: 0.1031
• Goodness-of-fit parameter for all reflections included in the refinement: 0.795
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes