Information card for entry 7000458

Structure parameters

• Formula: C34 H77 Mo6 N3 O18
• Calculated formula: C34 H77 Mo6 N3 O18
• SMILES: [Mo]1234([O]5678[Mo]9%10(=O)(O[Mo]%117(=O)(O[Mo]76(=O)(O[Mo]8(=O)(O9)(O3)O[Mo]5(=O)(O7)(O%11)O%10)O1)O2)O4)=NCC.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC
• Title of publication: Convenient syntheses and structural characterizations of mono-substituted alkylimido hexamolybdates: [Mo6O18(NR)]2− (R = Me, Et, n-Pr, i-Pr, n-Bu, t-Bu, Cy, Hex, Ode)
• Authors of publication: Li, Qiang; Wang, Longsheng; Yin, Panchao; Wei, Yongge; Hao, Jian; Zhu, Yulin; Zhu, Li; Yuan, Gu
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 7
• Pages of publication: 1172 - 1179
• a: 12.542 ± 0.004 Å
• b: 22.59 ± 0.007 Å
• c: 18.807 ± 0.006 Å
• α: 90°
• β: 104.422 ± 0.006°
• γ: 90°
• Cell volume: 5161 ± 3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0899
• Residual factor for significantly intense reflections: 0.0605
• Weighted residual factors for significantly intense reflections: 0.1516
• Weighted residual factors for all reflections included in the refinement: 0.1557
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No