Information card for entry 7127723

Structure parameters

• Formula: C33 H37 B2 Cl2 N6 O2 P W
• Calculated formula: C33 H37 B2 Cl2 N6 O2 P W
• SMILES: [W]12([n]3n(c(cc3C)C)[BH](n3[n]1c(cc3C)C)n1[n]2c(C)cc1C)(C#[O])(C#[O])=C=C=C=[P](c1ccccc1)(c1ccccc1)[BH3].ClCCl
• Title of publication: Tetrel and pnictogen functionalised propargylidynes.
• Authors of publication: Manzano, Richard A.; Hill, Anthony F.; Georgelin, Rosemary L.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 93
• Pages of publication: 14597 - 14600
• a: 14.6458 ± 0.0002 Å
• b: 13.04801 ± 0.00014 Å
• c: 19.07 ± 0.0003 Å
• α: 90°
• β: 102.382 ± 0.0013°
• γ: 90°
• Cell volume: 3559.48 ± 0.09 ų
• Cell temperature: 170 ± 30 K
• Ambient diffraction temperature: 170 ± 30 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: 0.0285
• Residual factor for significantly intense reflections: 0.0232
• Weighted residual factors for significantly intense reflections: 0.0537
• Weighted residual factors for all reflections included in the refinement: 0.0568
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No