Information card for entry 4082672

Structure parameters

• Formula: C81 H76 Mo P4
• Calculated formula: C81 H76 Mo P4
• SMILES: [MoH]12([P](CC[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)([P](CC[P]2(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)#CC=C(c1ccccc1)c1ccccc1.c1(ccccc1)C.c1(ccccc1)C
• Title of publication: Efficient Carbene and Carbyne Formation in Molybdenum(0) and Tungsten(0) Dinitrogen Complexes
• Authors of publication: Ning, Yalan; .Froese, Robert D. J; Margl, Peter; Lee, Edward L.; Nguyen, SonBinh T.; Peterson, Thomas H.; Wagner, Nicole; Stern, Charlotte L.; Sarjeant, Amy A.
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 5
• Pages of publication: 1120
• a: 17.8882 ± 0.001 Å
• b: 17.4006 ± 0.0009 Å
• c: 21.2984 ± 0.0012 Å
• α: 90°
• β: 104.101 ± 0.003°
• γ: 90°
• Cell volume: 6429.7 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0925
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.1121
• Weighted residual factors for all reflections included in the refinement: 0.1263
• Goodness-of-fit parameter for all reflections included in the refinement: 0.969
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No