Information card for entry 7031421

Structure parameters

• Formula: C28 H68 Mg2 Mo6 N8 O28
• Calculated formula: C28 H68 Mg2 Mo6 N8 O28
• SMILES: C[O]1[Mg]([O]2[Mo]3451(=O)[O]1[Mo]6725(=O)[O]2[Mo]58(=O)([O]([Mg]([O]5C)([O]=CN(C)C)([O]=CN(C)C)([O]=CN(C)C)[O]=CN(C)C)[Mo]128(=O)(O[Mo](O3)(=O)=O)[O]4C)(O[Mo](O6)(=O)=O)[O]7C)([O]=CN(C)C)([O]=CN(C)C)([O]=CN(C)C)[O]=CN(C)C
• Title of publication: Retrosynthetic approach to the design of molybdenum-magnesium oxoalkoxides.
• Authors of publication: Kuznetsov, Denis A.; Fedyanin, Ivan V.; Lyssenko, Konstantin A.; Bazhenova, Tamara A.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 34
• Pages of publication: 12876
• a: 12.086 ± 0.002 Å
• b: 13.745 ± 0.003 Å
• c: 17.615 ± 0.004 Å
• α: 90°
• β: 106.75 ± 0.03°
• γ: 90°
• Cell volume: 2802.1 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0442
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for significantly intense reflections: 0.0854
• Weighted residual factors for all reflections included in the refinement: 0.0922
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No