Information card for entry 7705256

Structure parameters

• Formula: C52 H66 B2 Cl2 Cu2 F12 N12 O4 P4 W2
• Calculated formula: C52 H66 B2 Cl2 Cu2 F12 N12 O4 P4 W2
• SMILES: [W]123([n]4n(c(cc4C)C)[BH](n4[n]1c(cc4C)C)n1[n]2c(cc1C)C)(C#[O])(C#[O])=[C](=P(c1ccccc1)(C)C)[Cu]31[Cl][Cu]2([Cl]1)[W]13([n]4n(c(cc4C)C)[BH](n4[n]1c(cc4C)C)n1[n]3c(cc1C)C)(C#[O])(C#[O])=[C]2=P(c1ccccc1)(C)C.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Metal coordination of phosphoniocarbynes.
• Authors of publication: Onn, Chee S.; Hill, Anthony F.; Olding, Angus
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2020
• Journal volume: 49
• Journal issue: 36
• Pages of publication: 12731 - 12741
• a: 13.3582 ± 0.0008 Å
• b: 16.9977 ± 0.001 Å
• c: 17.9256 ± 0.0011 Å
• α: 111.35 ± 0.006°
• β: 100.699 ± 0.005°
• γ: 90.294 ± 0.005°
• Cell volume: 3713.2 ± 0.4 ų
• Cell temperature: 150.01 ± 0.1 K
• Ambient diffraction temperature: 150.01 ± 0.1 K
• Number of distinct elements: 10
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1126
• Residual factor for significantly intense reflections: 0.0797
• Weighted residual factors for significantly intense reflections: 0.1821
• Weighted residual factors for all reflections included in the refinement: 0.2025
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No