Information card for entry 4082673

Structure parameters

• Formula: C81 H76 P4 W
• Calculated formula: C81 H76 P4 W
• SMILES: [WH]12([P](c3ccccc3)(c3ccccc3)CC[P]1(c1ccccc1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)CC[P]2(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: 17.855 ± 0.0006 Å
• b: 17.3976 ± 0.0006 Å
• c: 21.332 ± 0.0007 Å
• α: 90°
• β: 104.143 ± 0.001°
• γ: 90°
• Cell volume: 6425.6 ± 0.4 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: 0.0414
• Residual factor for significantly intense reflections: 0.0316
• Weighted residual factors for significantly intense reflections: 0.0831
• Weighted residual factors for all reflections included in the refinement: 0.0878
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No