Information card for entry 7009497

Structure parameters

• Formula: C96 H80 Bi6 Br2 Se16
• Calculated formula: C96 H80 Bi6 Br2 Se16
• SMILES: c1(ccccc1)[Se][Bi]([Se]c1ccccc1)[Se]([Bi]([Se]c1ccccc1)([Se]c1ccccc1)[Se]([Bi]([Se]c1ccccc1)[Se]c1ccccc1)c1ccccc1)c1ccccc1.[Br-]
• Title of publication: Polynuclear bismuth selenolates: rings en route to clusters
• Authors of publication: DeGroot, Marty W.; Corrigan, John F.
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2000
• Journal issue: 8
• Pages of publication: 1235
• a: 11.5193 ± 0.0007 Å
• b: 14.9695 ± 0.0016 Å
• c: 16.6252 ± 0.0018 Å
• α: 66.26 ± 0.004°
• β: 83.972 ± 0.006°
• γ: 81.496 ± 0.006°
• Cell volume: 2592.1 ± 0.4 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0707
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.1118
• Weighted residual factors for all reflections included in the refinement: 0.119
• Goodness-of-fit parameter for all reflections included in the refinement: 0.982
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No