Information card for entry 4103667

Structure parameters

• Formula: C156 H96 Mo6 O42
• Calculated formula: C156 H96 Mo6 O42
• SMILES: C12c3ccc(cc3)C#Cc3cc(OC)c(OC)cc3C#Cc3ccc(cc3)C3=[O][Mo]456([O]=C7c8ccc(cc8)C#Cc8cc(OC)c(OC)cc8C#Cc8ccc(cc8)C8=[O][Mo]9%10%11([O]=C%12c%13ccc(cc%13)C#Cc%13cc(OC)c(OC)cc%13C#Cc%13ccc(cc%13)C%13=[O][Mo]%14%15(O1)(=O)[Mo]1(O2)(=O)(O%13)[O]=C(c2ccc(cc2)C#Cc2cc(OC)c(OC)cc2C#Cc2ccc(cc2)C(O6)=[O][Mo]4(O3)(O7)(=O)[O]=C(c2ccc(cc2)C#Cc2cc(OC)c(OC)cc2C#Cc2ccc(cc2)C(O%11)=[O][Mo]9(O%12)(O8)(=O)[O]=C(c2ccc(cc2)C#Cc2cc(OC)c(OC)cc2C#Cc2ccc(cc2)C(=[O]%15)O1)O%10)O5)O%14)=O)=O
• 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: 25.807 ± 0.002 Å
• b: 25.807 ± 0.002 Å
• c: 29.78 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 17176 ± 3 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 4
• Space group number: 176
• Hermann-Mauguin space group symbol: P 63/m
• Hall space group symbol: -P 6c
• Residual factor for all reflections: 0.354
• Residual factor for significantly intense reflections: 0.0975
• Weighted residual factors for significantly intense reflections: 0.1645
• Weighted residual factors for all reflections included in the refinement: 0.1997
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No