Information card for entry 1551229

Structure parameters

• Formula: C27 H34.55 B Cl N6 O3.55 P0.775 W
• Calculated formula: C24 H30 B Cl N6 O3.55 P0.775 W
• SMILES: [BH]12n3[n]([W]4(C#[O])([C](#[C]4P(=O)[O-])O)(Cl)([n]4n1c(cc4C)C)[n]1n2c(cc1C)C)c(cc3C)C.c1ccccc1
• Title of publication: Phosphaisonitrile umpolung - synthesis and reactivity of chloro aminophosphino carbynes.
• Authors of publication: Colebatch, Annie L.; Frogley, Benjamin J.; Hill, Anthony F.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2019
• Journal volume: 48
• Journal issue: 28
• Pages of publication: 10628 - 10641
• a: 14.3645 ± 0.0002 Å
• b: 15.7367 ± 0.0002 Å
• c: 16.4046 ± 0.0002 Å
• α: 90°
• β: 115.079 ± 0.002°
• γ: 90°
• Cell volume: 3358.66 ± 0.09 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 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: 0.0454
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.1191
• Weighted residual factors for all reflections included in the refinement: 0.1209
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No