Information card for entry 4348448

Structure parameters

• Formula: C28 H39 Br N5 P
• Calculated formula: C28 H39 Br N5 P
• SMILES: P(=C1N(c2c(N1C(C)C)cccc2)C(C)C)c1n(c2c([n+]1C(C)C)cccc2)C(C)C.[Br-].N#CC
• Title of publication: Convenient Preparation and Detailed Analysis of a Series of NHC-Stabilized Phosphorus(I) Dyes and Their Derivatives.
• Authors of publication: Macdonald, Charles L. B.; Binder, Justin F.; Swidan, Ala'aeddeen; Nguyen, Jennifer H.; Kosnik, Stephanie C.; Ellis, Bobby D.
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 14
• Pages of publication: 7152 - 7166
• a: 10.382 ± 0.0006 Å
• b: 11.9178 ± 0.0007 Å
• c: 13.2672 ± 0.0007 Å
• α: 73.322 ± 0.002°
• β: 69.938 ± 0.002°
• γ: 89.165 ± 0.002°
• Cell volume: 1470.66 ± 0.15 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0412
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for significantly intense reflections: 0.0874
• Weighted residual factors for all reflections included in the refinement: 0.0917
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No