Information card for entry 4086602

Structure parameters

• Formula: C58 H84 Mo2 N4 O8
• Calculated formula: C58 H84 Mo2 N4 O8
• SMILES: O(C(=O)C)[Mo]12(=C3N(C(=C(C)N3C(C)C)C)C(C)C)[O]=C(O[Mo]2(=C2N(C(=C(C)N2C(C)C)C)C(C)C)([O]=C(O1)C)OC(=O)C)C.c1(ccccc1)C.c1(ccccc1)C.c1(ccccc1)C.c1(ccccc1)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: 8.548 ± 0.0002 Å
• b: 11.901 ± 0.0003 Å
• c: 15.001 ± 0.0004 Å
• α: 100.631 ± 0.001°
• β: 102.629 ± 0.002°
• γ: 102.087 ± 0.001°
• Cell volume: 1413.08 ± 0.06 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0386
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for significantly intense reflections: 0.069
• Weighted residual factors for all reflections included in the refinement: 0.0728
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No