Information card for entry 4305591

Structure parameters

• Formula: C12 H36 Mo8 N4 O26
• Calculated formula: C12 H36 Mo8 N4 O26
• SMILES: C(C[NH2+]CC)[NH+](C)C.O=[Mo]123(=O)O[Mo]45([O]673[Mo]3(O1)([O]1[Mo]89(O[Mo]%10%11(=O)(=O)O[Mo]%12%13([O]4[Mo]7(O2)([O]8%10%12[Mo]61(O%11)([O]5%13)=O)([O]39)=O)(=O)=O)(=O)=O)(=O)=O)(=O)=O.C(C[NH2+]CC)[NH+](C)C
• Title of publication: Synthetic Approaches for Noncentrosymmetric Molybdates
• Authors of publication: Desmond J. Hubbard; Alexander R. Johnston; Hernan Sanchez Casalongue; Amy Narducci Sarjeant; Alexander J. Norquist
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 8518 - 8525
• a: 8.9257 ± 0.0013 Å
• b: 15.717 ± 0.002 Å
• c: 11.9316 ± 0.0017 Å
• α: 90°
• β: 97.862 ± 0.012°
• γ: 90°
• Cell volume: 1658.1 ± 0.4 ų
• Cell temperature: 110 K
• Ambient diffraction temperature: 110 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: 0.0285
• Residual factor for significantly intense reflections: 0.0191
• Weighted residual factors for all reflections: 0.0633
• Weighted residual factors for significantly intense reflections: 0.0466
• Weighted residual factors for all reflections included in the refinement: 0.0466
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No