Information card for entry 4305590

Structure parameters

• Formula: C12 H40 Mo8 N4 O28
• Calculated formula: C12 H40 Mo8 N4 O28
• SMILES: C([NH2+]CC)C[NH2+]CC.[NH2+](CC[NH2+]CC)CC.O=[Mo]123(=O)O[Mo]45([O]673[Mo]3(O1)(=O)(=O)[O]1[Mo]89(O[Mo]%10%11(=O)(=O)O[Mo]%12%13([O]8%10([Mo]6(O%11)([O]4%12)([O]39)=O)[Mo]71(O2)([O]5%13)=O)(=O)=O)(=O)=O)(=O)=O.O.O
• 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: 7.8544 ± 0.0003 Å
• b: 10.7833 ± 0.0004 Å
• c: 11.3964 ± 0.0005 Å
• α: 103.016 ± 0.003°
• β: 105.575 ± 0.003°
• γ: 97.551 ± 0.003°
• Cell volume: 886.77 ± 0.07 ų
• Cell temperature: 110 K
• Ambient diffraction temperature: 110 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0384
• Residual factor for significantly intense reflections: 0.0231
• Weighted residual factors for all reflections: 0.0544
• Weighted residual factors for significantly intense reflections: 0.0544
• Weighted residual factors for all reflections included in the refinement: 0.0544
• Goodness-of-fit parameter for all reflections included in the refinement: 0.8845
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No