Information card for entry 4310249

Structure parameters

• Formula: C48 H90 Mo6 N4 O17
• Calculated formula: C48 H90 Mo6 N4 O17
• SMILES: c1(c(cccc1C)C)N=[Mo]1234[O]5678[Mo]9%10%11(=Nc%12c(cccc%12C)C)O[Mo]%127(=O)(O4)O[Mo]5(O[Mo]8(O1)(=O)(O%10)O[Mo]6(O2)(=O)(O%12)O%11)(O3)(=O)O9.C([N+](CCCC)(CCCC)CCCC)CCC.C([N+](CCCC)(CCCC)CCCC)CCC
• Title of publication: A Kinetically Controlled Trans Bifunctionalized Organoimido Derivative of the Lindqvist-Type Hexamolybdate: Synthesis, Spectroscopic Characterization, and Crystal Structure of (n-Bu4N)2{trans-[Mo6O17(NAr)2]} (Ar = 2,6-dimethylphenyl)
• Authors of publication: Yun Xia; Yongge Wei; Yuan Wang; Hongyou Guo
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 9823 - 9828
• a: 11.0358 ± 0.0017 Å
• b: 16.569 ± 0.003 Å
• c: 17.507 ± 0.003 Å
• α: 90°
• β: 105.377 ± 0.002°
• γ: 90°
• Cell volume: 3086.6 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0376
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for significantly intense reflections: 0.0858
• Weighted residual factors for all reflections included in the refinement: 0.09
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No