Information card for entry 4335094

Structure parameters

• Formula: C40 H79 Mo6 N3 O20
• Calculated formula: C40 H79 Mo6 N3 O20
• SMILES: [Mo]1234([O]5678[Mo]9%10(=O)(O1)O[Mo]16(=O)(O2)O[Mo]28(=O)(O9)O[Mo]5(=O)(O%10)(O3)O[Mo]7(=O)(O4)(O1)O2)=Nc1c(ccc(c1)C(=O)O)C.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC
• Title of publication: Organoimido-Derivatized Hexamolybdates with a Remote Carboxyl Group: Syntheses and Structural Characterizations
• Authors of publication: Guohui Sima; Qiang Li; Yi Zhu; Chunlin Lv; Rao Naumaan Nasim Khan; Jian Hao; Jin Zhang; Yongge Wei
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 6551 - 6558
• a: 12.6439 ± 0.0003 Å
• b: 20.7751 ± 0.0004 Å
• c: 20.4235 ± 0.0004 Å
• α: 90°
• β: 94.375 ± 0.002°
• γ: 90°
• Cell volume: 5349.18 ± 0.19 ų
• Cell temperature: 102.7 K
• Ambient diffraction temperature: 102.7 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: 0.053
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.0832
• Weighted residual factors for all reflections included in the refinement: 0.0865
• Goodness-of-fit parameter for all reflections included in the refinement: 1.182
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No