Information card for entry 4086603

Structure parameters

• Formula: C30 H40 F12 Mo2 N4 O8
• Calculated formula: C30 H40 F12 Mo2 N4 O8
• SMILES: C1(=[Mo]23([O]=C(O[Mo]3(=C3N(C(=C(C)N3C(C)C)C)C(C)C)([O]=C(O2)C(F)(F)F)OC(=O)C(F)(F)F)C(F)(F)F)OC(=O)C(F)(F)F)N(C(=C(C)N1C(C)C)C)C(C)C
• Title of publication: N-Heterocyclic Carbene Adducts of Molybdenum Tetracarboxylate Complexes
• Authors of publication: Robinson, Thomas P.; Johnson, Andrew L.; Raithby, Paul R.; Kociok-Kohn, Gabriele
• Journal of publication: Organometallics
• Year of publication: 2016
• Journal volume: 35
• Journal issue: 15
• Pages of publication: 2494
• a: 9.84 ± 0.0002 Å
• b: 12.255 ± 0.0003 Å
• c: 16.104 ± 0.0002 Å
• α: 90°
• β: 91.373 ± 0.001°
• γ: 90°
• Cell volume: 1941.41 ± 0.07 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.0363
• Residual factor for significantly intense reflections: 0.0321
• Weighted residual factors for significantly intense reflections: 0.081
• Weighted residual factors for all reflections included in the refinement: 0.0838
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No