Information card for entry 4074143

Structure parameters

• Formula: C22 H31 B Br N8 O P W
• Calculated formula: C22 H31 B Br N8 O P W
• SMILES: [W]123([P](C)(C)C)([n]4n(ccc4)[BH](n4[n]1ccc4)n1[n]2ccc1)(N=O)[N](=C3CC)Cc1ccccc1.[Br-]
• Title of publication: The Uncommon Reactivity of Dihapto-Coordinated Nitrile, Ketone, and Alkene Ligands When Bound to a Powerful π-Base
• Authors of publication: Lis, Jr., Edward C.; Delafuente, David A.; Lin, Yunqing; Mocella, Christopher J.; Todd, Michael A.; Liu, Weijun; Sabat, Michal; Myers, William H.; Harman, W. Dean
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 21
• Pages of publication: 5051 - 5058
• a: 18.2222 ± 0.0011 Å
• b: 9.7499 ± 0.0006 Å
• c: 15.4929 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2752.5 ± 0.3 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 8
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0513
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.0748
• Weighted residual factors for all reflections included in the refinement: 0.0779
• Goodness-of-fit parameter for all reflections included in the refinement: 0.937
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No