Information card for entry 4084451

Structure parameters

• Formula: C30 H32 B N6 O2 P S W
• Calculated formula: C30 H32 B N6 O2 P S W
• SMILES: [W]12([n]3n(c(cc3C)C)[BH](n3[n]1c(cc3C)C)n1[n]2c(cc1C)C)(#CP(=S)(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: 10.2968 ± 0.0002 Å
• b: 10.4179 ± 0.0002 Å
• c: 17.2038 ± 0.0004 Å
• α: 98.7173 ± 0.0012°
• β: 106.037 ± 0.0013°
• γ: 106.67 ± 0.0011°
• Cell volume: 1644.85 ± 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: 0.072
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for all reflections: 0.0894
• Weighted residual factors for significantly intense reflections: 0.0803
• Weighted residual factors for all reflections included in the refinement: 0.0894
• Goodness-of-fit parameter for all reflections included in the refinement: 0.981
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No