Information card for entry 4084449

Structure parameters

• Formula: C30 H32 B N6 O2 P W
• Calculated formula: C30 H32 B N6 O2 P W
• SMILES: [W]12([n]3n(c(cc3C)C)[BH](n3[n]1c(cc3C)C)n1[n]2c(cc1C)C)(#CP(c1ccccc1)c1ccccc1)(C#[O])C#[O]
• Title of publication: Synthesis and Reactivity of Phosphinocarbyne Complexes
• Authors of publication: Colebatch, Annie L.; Hill, Anthony F.; Sharma, Manab
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 11
• Pages of publication: 2165
• a: 8.1714 ± 0.0001 Å
• b: 10.1587 ± 0.0001 Å
• c: 18.9544 ± 0.0002 Å
• α: 76.1227 ± 0.0008°
• β: 87.1138 ± 0.0008°
• γ: 81.0287 ± 0.0007°
• Cell volume: 1508.67 ± 0.03 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 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: 0.0312
• Residual factor for significantly intense reflections: 0.0253
• Weighted residual factors for all reflections: 0.0546
• Weighted residual factors for significantly intense reflections: 0.0524
• Weighted residual factors for all reflections included in the refinement: 0.0546
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9917
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No