Information card for entry 7112127

Structure parameters

• Chemical name: tetrakis(salicylato)dioxotetrabismuth acetonitrile solvate
• Formula: C60 H46 Bi4 N2 O26
• Calculated formula: C60 H46 Bi4 N2 O26
• SMILES: [Bi]1234([O]5[Bi]67(OC(=[O][Bi]89([O]6[Bi]5([O]=C(O3)c3c(O)cccc3)([O]=C(O4)c3c(O)cccc3)OC(=[O]8)c3c(O)cccc3)([O]=C(O9)c3c(O)cccc3)OC(=[O]7)c3c(O)cccc3)c3c(O)cccc3)OC(=[O]1)c1c(O)cccc1)[O]=C(O2)c1c(O)cccc1.N#CC.N#CC
• Title of publication: Synthesis and structural studies of the simplest bismuth(III) oxo-salicylate complex: [Bi4(mu3-O)2(HO-2-C6H4CO2)8].2Solv (Solv = MeCN or MeNO2)
• Authors of publication: Tyler D. Boyd; Ish Kumar; Eric E. Wagner; Kenton H. Whitmire
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 3556
• a: 11.0416 ± 0.0009 Å
• b: 11.4113 ± 0.001 Å
• c: 14.0227 ± 0.0012 Å
• α: 69.952 ± 0.001°
• β: 68.476 ± 0.001°
• γ: 77.026 ± 0.001°
• Cell volume: 1534.2 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0371
• Residual factor for significantly intense reflections: 0.0256
• Weighted residual factors for significantly intense reflections: 0.0541
• Weighted residual factors for all reflections included in the refinement: 0.0573
• Goodness-of-fit parameter for all reflections included in the refinement: 1.221
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No