Information card for entry 7042309

Structure parameters

• Formula: C42 H51 B Cl6 N6 O2 P Rh W
• Calculated formula: C42 H51 B Cl6 N6 O2 P Rh W
• SMILES: [W]12([n]3n(c(cc3C)C)[BH](n3[n]1c(cc3C)C)n1[n]2c(cc1C)C)(#C[P]([Rh]1234(Cl)(Cl)[c]5([c]1([c]2([c]3([c]45C)C)C)C)C)(c1ccccc1)c1ccccc1)(C#[O])C#[O].ClCCl.ClCCl
• 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: 20.9517 ± 0.0002 Å
• b: 21.134 ± 0.0002 Å
• c: 22.1261 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9797.29 ± 0.14 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 9
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0549
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for all reflections: 0.1063
• Weighted residual factors for significantly intense reflections: 0.095
• Weighted residual factors for all reflections included in the refinement: 0.1063
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9458
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No