Information card for entry 4084452

Structure parameters

• Formula: C30 H32 B N6 O2 P S2 W
• Calculated formula: C30 H32 B N6 O2 P S2 W
• SMILES: [W]123(SC=3P(=S)(c3ccccc3)c3ccccc3)([n]3n(c(cc3C)C)[BH](n3[n]1c(cc3C)C)n1[n]2c(cc1C)C)(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: 9.9675 ± 0.0002 Å
• b: 15.4834 ± 0.0004 Å
• c: 23.6677 ± 0.0006 Å
• α: 90°
• β: 92.4264 ± 0.0015°
• γ: 90°
• Cell volume: 3649.38 ± 0.15 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1203
• Residual factor for significantly intense reflections: 0.0951
• Weighted residual factors for all reflections: 0.2172
• Weighted residual factors for significantly intense reflections: 0.204
• Weighted residual factors for all reflections included in the refinement: 0.2172
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9625
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No