Information card for entry 7042310

Structure parameters

• Formula: C30 H32 Au B Cl N6 O2 P W
• Calculated formula: C30 H32 Au B Cl N6 O2 P W
• SMILES: [W]12([n]3n(c(cc3C)C)[BH](n3[n]1c(cc3C)C)n1[n]2c(cc1C)C)(#C[P]([Au]Cl)(c1ccccc1)c1ccccc1)(C#[O])C#[O]
• Title of publication: Coordination chemistry of phosphinocarbynes: phosphorus vs. carbyne site selectivity.
• Authors of publication: Colebatch, Annie L.; Hill, Anthony F.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2017
• Journal volume: 46
• Journal issue: 13
• Pages of publication: 4355 - 4365
• a: 10.3172 ± 0.0001 Å
• b: 13.5659 ± 0.0002 Å
• c: 25.2039 ± 0.0003 Å
• α: 90°
• β: 98.3693 ± 0.0005°
• γ: 90°
• Cell volume: 3490.02 ± 0.07 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 9
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0467
• Residual factor for significantly intense reflections: 0.0302
• Weighted residual factors for all reflections: 0.0668
• Weighted residual factors for significantly intense reflections: 0.0616
• Weighted residual factors for all reflections included in the refinement: 0.0668
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9827
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No