Information card for entry 4123107

Structure parameters

• Formula: C24 H34 B N6 O2 P W
• Calculated formula: C24 H34 B N6 O2 P W
• SMILES: [W]12([n]3n(c(cc3C)C)[BH](n3[n]1c(C)cc3C)n1[n]2c(C)cc1C)(#CPC1CCCCC1)(C#[O])C#[O]
• Title of publication: Secondary Phosphinocarbyne and Phosphaisonitrile Complexes.
• Authors of publication: Colebatch, Annie L.; Hill, Anthony F.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Pages of publication: 141208061520004
• a: 10.6309 ± 0.0002 Å
• b: 14.6523 ± 0.0003 Å
• c: 18.3905 ± 0.0004 Å
• α: 90°
• β: 104.407 ± 0.0011°
• γ: 90°
• Cell volume: 2774.55 ± 0.1 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 7
• 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: 0.0909
• Residual factor for significantly intense reflections: 0.0575
• Weighted residual factors for all reflections: 0.1606
• Weighted residual factors for significantly intense reflections: 0.1298
• Weighted residual factors for all reflections included in the refinement: 0.1606
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9724
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No