Information card for entry 4103666

Structure parameters

• Formula: C144 H72 Mo6 O30
• Calculated formula: C144 H72 Mo6 O30
• SMILES: C12c3ccc(cc3)C#Cc3ccccc3C#Cc3ccc(cc3)C3=[O][Mo]456([O]=C7O[Mo]86(O3)([O]=C(c3ccc(cc3)C#Cc3ccccc3C#Cc3ccc(cc3)C3=[O][Mo]69%10([O]=C%11c%12ccc(cc%12)C#Cc%12ccccc%12C#Cc%12ccc(cc%12)C%12=[O][Mo]%13%14(O1)([O]=C(O[Mo]%13([O]=2)(=O)(O%12)[O]=C(O%14)c1ccc(cc1)C#Cc1ccccc1C#Cc1ccc(cc1)C(O6)=[O][Mo]9(O%11)(=O)(O3)[O]=C(O%10)c1ccc(cc1)C#Cc1ccccc1C#Cc1ccc(cc1)C(O5)=[O]8)c1ccc(C#Cc2c(C#Cc3ccc7cc3)cccc2)cc1)=O)=O)O4)=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: 35.614 ± 0.004 Å
• b: 35.614 ± 0.004 Å
• c: 35.614 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 45171 ± 9 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 4
• Space group number: 218
• Hermann-Mauguin space group symbol: P -4 3 n
• Hall space group symbol: P -4n 2 3
• Residual factor for all reflections: 0.2644
• Residual factor for significantly intense reflections: 0.1061
• Weighted residual factors for significantly intense reflections: 0.1816
• Weighted residual factors for all reflections included in the refinement: 0.2097
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No