Information card for entry 4086586

Structure parameters

• Formula: C38 H38 B N6 O2 P W
• Calculated formula: C38 H38 B N6 O2 P W
• SMILES: [W]12([n]3n(c(cc3C)C)[BH](n3[n]1c(C)cc3C)n1[n]2c(C)cc1C)(#CP(C#Cc1ccccc1)c1ccccc1)(C#[O])C#[O].c1ccccc1
• Title of publication: Chlorophosphino Carbyne Complexes of Tungsten
• Authors of publication: Colebatch, Annie L.; Hill, Anthony F.
• Journal of publication: Organometallics
• Year of publication: 2016
• Journal volume: 35
• Journal issue: 13
• Pages of publication: 2249
• a: 12.2295 ± 0.0005 Å
• b: 12.8837 ± 0.0005 Å
• c: 13.0374 ± 0.0006 Å
• α: 66.331 ± 0.002°
• β: 78.549 ± 0.003°
• γ: 77.752 ± 0.003°
• Cell volume: 1823.76 ± 0.14 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: 0.058
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for all reflections: 0.0821
• Weighted residual factors for significantly intense reflections: 0.0715
• Weighted residual factors for all reflections included in the refinement: 0.0821
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9334
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No