Information card for entry 4084450

Structure parameters

• Formula: C31 H36 B2 Cl3 N6 O2 P W
• Calculated formula: C31 H36 B2 Cl3 N6 O2 P W
• SMILES: [W]12([n]3n([BH](n4[n]1c(cc4C)C)n1[n]2c(cc1C)C)c(cc3C)C)(#C[P]([BH3])(c1ccccc1)c1ccccc1)(C#[O])C#[O].ClC(Cl)Cl
• 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: 10.2173 ± 0.0002 Å
• b: 10.4412 ± 0.0002 Å
• c: 17.5622 ± 0.0003 Å
• α: 90.0224 ± 0.001°
• β: 92.6882 ± 0.001°
• γ: 105.883 ± 0.001°
• Cell volume: 1799.87 ± 0.06 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0582
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for all reflections: 0.0894
• Weighted residual factors for significantly intense reflections: 0.0822
• Weighted residual factors for all reflections included in the refinement: 0.0894
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9939
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No