Information card for entry 4086600

Structure parameters

• Formula: C70 H82 F12 Mo2 N4 O8
• Calculated formula: C70 H82 F12 Mo2 N4 O8
• SMILES: [Mo]1234([Mo]([O]=C(O1)C(F)(F)F)(OC(=[O]2)C(F)(F)F)([O]=C(O3)C(F)(F)F)(OC(=[O]4)C(F)(F)F)=C1N(C=CN1c1c(C(C)C)cccc1C(C)C)c1c(C(C)C)cccc1C(C)C)=C1N(C=CN1c1c(C(C)C)cccc1C(C)C)c1c(C(C)C)cccc1C(C)C.c1c(cccc1C)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: 16.6127 ± 0.0001 Å
• b: 19.3204 ± 0.0002 Å
• c: 45.9155 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 14737.2 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1138
• Residual factor for significantly intense reflections: 0.0706
• Weighted residual factors for significantly intense reflections: 0.1079
• Weighted residual factors for all reflections included in the refinement: 0.1177
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No