Information card for entry 7027094

Structure parameters

• Chemical name: Bis tetraphenylphosphonium Tribromo Bis trimethylphenoxy bismuthate
• Formula: C66 H62 Bi Br3 O2 P2
• Calculated formula: C66 H62 Bi Br3 O2 P2
• SMILES: [Bi](Br)(Br)(Br)(Oc1c(cc(cc1C)C)C)Oc1c(cc(cc1C)C)C.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Neutral and anionic aryloxy halides of bismuth(III)
• Authors of publication: Hodge, Philip; James, Siân C.; Norman, Nicholas C.; Orpen, A. Guy
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 1998
• Journal issue: 23
• Pages of publication: 4049
• a: 11.5964 ± 0.0005 Å
• b: 13.1136 ± 0.0006 Å
• c: 38.747 ± 0.002 Å
• α: 90°
• β: 95.77 ± 0.001°
• γ: 90°
• Cell volume: 5862.4 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.1477
• Residual factor for significantly intense reflections: 0.0659
• Weighted residual factors for all reflections: 0.1716
• Weighted residual factors for significantly intense reflections: 0.1326
• Goodness-of-fit parameter for all reflections: 1.009
• Goodness-of-fit parameter for significantly intense reflections: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No