Information card for entry 4329177

Structure parameters

• Common name: W(CPh)(dppe)2(NCMe)+
• Formula: C91 H89 B N2 O P4 W
• Calculated formula: C91 H89 B N2 O P4 W
• SMILES: [B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.C(c1ccccc1)#[W]12([N]#CC)([P](c3ccccc3)(c3ccccc3)CC[P]1(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)CC[P]2(c1ccccc1)c1ccccc1.CCOCC.C(#N)C
• Title of publication: Ground-State and Excited-State Structures of Tungsten-Benzylidyne Complexes
• Authors of publication: Benjamin M. Lovaasen; Jenny V. Lockard; Brian W. Cohen; Shujiang Yang; Xiaoyi Zhang; Cheslan K. Simpson; Lin X. Chen; Michael D. Hopkins
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 5660 - 5670
• a: 13.266 ± 0.003 Å
• b: 16.373 ± 0.003 Å
• c: 18.47 ± 0.004 Å
• α: 97.281 ± 0.003°
• β: 108.399 ± 0.003°
• γ: 96.291 ± 0.003°
• Cell volume: 3728 ± 1.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0271
• Residual factor for significantly intense reflections: 0.0256
• Weighted residual factors for significantly intense reflections: 0.0628
• Weighted residual factors for all reflections included in the refinement: 0.0635
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No