Information card for entry 7031419

Structure parameters

• Formula: C26 H72 Mg2 Mo6 N4 O30
• Calculated formula: C26 H72 Mg2 Mo6 N4 O30
• SMILES: C[O]12[Mo]3456(=O)[O]7[Mo]895(=O)(O3)[O](C)[Mo](OC)([O]9C)(=O)(=O)[O](C)[Mg]3([O]8(C)[Mo]587(=O)([O]6[Mo]628(=O)(O5)[O](C)[Mo]([O]6C)(=O)(=O)([O](C)[Mg]1([O]4C)([O]=CN(C)C)[O]=CN(C)C)OC)[O]3C)([O]=CN(C)C)[O]=CN(C)C.CO.CO
• 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: 7.9676 ± 0.0008 Å
• b: 17.3716 ± 0.0018 Å
• c: 19.067 ± 0.002 Å
• α: 90°
• β: 94.353 ± 0.002°
• γ: 90°
• Cell volume: 2631.4 ± 0.5 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: 0.0454
• Residual factor for significantly intense reflections: 0.0315
• Weighted residual factors for significantly intense reflections: 0.0598
• Weighted residual factors for all reflections included in the refinement: 0.0647
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No