Information card for entry 2011817

Structure parameters

• Chemical name: octakis(4-isopropylpyridine-N)-di-μ~4~-oxo-hexa-μ~3~-oxo-octa-μ~2~-oxo- decaoxooctamolybdenum(V)dimolybdenum(VI)
• Formula: C64 H88 Mo10 N8 O26
• Calculated formula: C64 H88 Mo10 N8 O26
• SMILES: [n]1(ccc(cc1)C(C)C)[Mo]1234(=O)O[Mo]562(=O)([O]1[Mo]127([n]8ccc(cc8)C(C)C)(=O)[O]8[Mo]9%10%11([n]%12ccc(cc%12)C(C)C)(=O)O[Mo]%12%13%11([n]%11ccc(cc%11)C(C)C)(=O)[O]9[Mo]9%11([n]%14ccc(cc%14)C(C)C)(=O)([O]6[Mo]69([O]4[Mo](O3)(=O)([O]%106)O2)([n]2ccc(cc2)C(C)C)(=O)O%11)O[Mo]2(=O)([O]5[Mo]18([n]1ccc(cc1)C(C)C)(=O)([O]%132)O7)O%12)[n]1ccc(cc1)C(C)C
• Title of publication: A decanuclear oxomolybdenum(V,VI) cluster with 4-isopropylpyridine
• Authors of publication: Modec, Barbara; Brenčič, Jurij V.; Giester, Gerald
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 3
• Pages of publication: 246 - 247
• a: 11.794 ± 0.002 Å
• b: 20.179 ± 0.004 Å
• c: 17.843 ± 0.004 Å
• α: 90°
• β: 107.78 ± 0.03°
• γ: 90°
• Cell volume: 4043.6 ± 1.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.058
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for all reflections: 0.092
• Weighted residual factors for significantly intense reflections: 0.086
• Goodness-of-fit parameter for all reflections: 1.069
• Goodness-of-fit parameter for significantly intense reflections: 1.121
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes