Information card for entry 4103665

Structure parameters

• Formula: C164 H117 Mo6 N5 O30
• Calculated formula: C164 H117 Mo6 N5 O30
• SMILES: [Mo]1234([Mo]567([O]=C(O1)c1ccc(cc1)C#Cc1ccccc1C#Cc1ccc(cc1)C1=[O][Mo]89%10([Mo]%11(O1)([O]=C(O8)c1ccc(C#Cc8c(C#Cc%12ccc(C(=[O]2)O5)cc%12)cccc8)cc1)([O]=C(O9)c1ccc(cc1)C#Cc1ccccc1C#Cc1ccc(cc1)C1=[O][Mo]258([Mo]([O]=C(O2)c2ccc(C#Cc9c(C#Cc%12ccc(C(=[O]%10)O%11)cc%12)cccc9)cc2)(O1)([O]=C(O5)c1ccc(C#Cc2c(C#Cc5ccc(C(=[O]3)O6)cc5)cccc2)cc1)([O]=C(O8)c1ccc(C#Cc2c(C#Cc3ccc(C(O4)=[O]7)cc3)cccc2)cc1)[O]=C(N(C)C)C)[O]=C(N(C)C)C)[O]=C(N(C)C)C)[OH2])[O]=C(N(C)C)C)[O]=C(N(C)C)C
• 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: 16.956 ± 0.005 Å
• b: 42.663 ± 0.012 Å
• c: 33.176 ± 0.008 Å
• α: 90°
• β: 113.312 ± 0.012°
• γ: 90°
• Cell volume: 22040 ± 11 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 5
• 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: 0.1678
• Residual factor for significantly intense reflections: 0.0912
• Weighted residual factors for significantly intense reflections: 0.192
• Weighted residual factors for all reflections included in the refinement: 0.2029
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No