Information card for entry 7004200

Structure parameters

• Formula: C74 H60 Bi5 Cl3 N16 O24
• Calculated formula: C74 H60 Bi5 Cl3 N16 O24
• SMILES: [O-]Cl(=O)(=O)=O.[Bi]12345[O]6[Bi]789%10[n]%11c(C%126c6cccc[n]6[Bi]6%13%14([n]%15ccccc%15C%15(c%16cccc[n]%16[Bi]%16%17(O%15)([n]%15ccccc%15C(c%15cccc[n]7%15)([O]29)[O]4%16)[n]2ccccc2C2(c4cccc[n]4[Bi]47([n]9ccccc9C(c9cccc[n]89)([O]3%10)[O]54)([n]3ccccc3C(c3cccc[n]%133)(O7)O%14)O2)O%17)O6)[O]1%12)cccc%11.C(#N)C.C(#N)C.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.C(#N)C.C(#N)C
• Title of publication: [Bi5(dpd)6⊂CH3CN](ClO4)3·3CH3CN: a supramolecular, tetrahedral pentabismuth cluster derived from a nonabismuth oxo/hydroxide
• Authors of publication: Thurston, John H.; Dougherty, Michael J.; Swenson, Dale C.; Messerle, Louis
• Journal of publication: Dalton Transactions
• Year of publication: 2008
• Journal issue: 38
• Pages of publication: 5146 - 5148
• a: 20.306 ± 0.003 Å
• b: 20.306 ± 0.003 Å
• c: 34.684 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 12385 ± 3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 161
• Hermann-Mauguin space group symbol: R 3 c :H
• Hall space group symbol: R 3 -2"c
• Residual factor for all reflections: 0.0336
• Residual factor for significantly intense reflections: 0.0248
• Weighted residual factors for significantly intense reflections: 0.044
• Weighted residual factors for all reflections included in the refinement: 0.0466
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No