Information card for entry 7018033

Structure parameters

• Formula: C44 H42 Mo8 N4 O23
• Calculated formula: C44 H42 Mo8 N4 O23
• SMILES: c1cc(CN2C(=[Mo]3456(=O)([cH]7[cH]3[cH]6[cH]4[cH]57)=O)N(C=C2)Cc2ccccc2)ccc1.O1[Mo]234(=O)O[Mo]567(O[Mo]89(=O)(O2)O[Mo]2%10(=O)(O3)[O]3458[Mo](O9)(=O)(O2)(O[Mo]13(O%10)(=O)O6)O7)=O.C1(N(C=CN1Cc1ccccc1)Cc1ccccc1)=[Mo]1234(=O)(=O)[cH]5[cH]1[cH]2[cH]3[cH]45
• Title of publication: First crystallographic elucidation of a high-valent molybdenum oxo N-heterocyclic carbene complex [CpMo(VI)O(2)(IBz)](2)[Mo(6)O(19)].
• Authors of publication: Li, Shenyu; Wang, Zhe; Hor, T. S. Andy; Zhao, Jin
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 5
• Pages of publication: 1454 - 1456
• a: 9.8862 ± 0.0005 Å
• b: 8.4404 ± 0.0004 Å
• c: 31.7569 ± 0.0017 Å
• α: 90°
• β: 94.459 ± 0.001°
• γ: 90°
• Cell volume: 2641.9 ± 0.2 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0442
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.0802
• Weighted residual factors for all reflections included in the refinement: 0.0829
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No