Information card for entry 4103664

Structure parameters

• Formula: C96 H48 Mo6 O30
• Calculated formula: C96 H48 Mo6 O30
• SMILES: [Mo]1234([Mo]567([O]=C(O1)c1cccc(c1)C#Cc1cccc(c1)C1=[O][Mo]89%10([Mo]%11(O1)([O]=C(O8)c1cccc(C#Cc8cccc(C(=[O]2)O5)c8)c1)([O]=C(O9)c1cccc(C#Cc2cccc(C5=[O][Mo]89%12([Mo]([O]=C(O8)c8cccc(C#Cc%13cccc(C(=[O]3)O6)c%13)c8)(OC(=[O]9)c3cccc(C#Cc6cccc(C(O4)=[O]7)c6)c3)(O5)([O]=C(O%12)c3cccc(c3)C#Cc3cccc(c3)C(O%10)=[O]%11)[OH2])[OH2])c2)c1)[OH2])[OH2])[OH2])[OH2]
• Title of publication: Ligand Bridging-Angle-Driven Assembly of Molecular Architectures Based on Quadruply Bonded Mo-Mo Dimers
• Authors of publication: Jian-Rong Li; Andrey A. Yakovenko; Weigang Lu; Daren J. Timmons; Wenjuan Zhuang; Daqiang Yuan; Hong-Cai Zhou
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 17599 - 17610
• a: 11.62 ± 0.007 Å
• b: 26.165 ± 0.016 Å
• c: 52.45 ± 0.03 Å
• α: 90°
• β: 93.314 ± 0.008°
• γ: 90°
• Cell volume: 15920 ± 16 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 4
• 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: 0.1359
• Residual factor for significantly intense reflections: 0.0998
• Weighted residual factors for significantly intense reflections: 0.2103
• Weighted residual factors for all reflections included in the refinement: 0.221
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No