Information card for entry 4348450

Structure parameters

• Formula: C22.72 H29.07 Br N4.36 P
• Calculated formula: C22.716 H29.074 Br N4.358 P
• 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: 12.5586 ± 0.0009 Å
• b: 14.5318 ± 0.0013 Å
• c: 12.9162 ± 0.0012 Å
• α: 90°
• β: 94.823 ± 0.003°
• γ: 90°
• Cell volume: 2348.8 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0466
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.0918
• Weighted residual factors for all reflections included in the refinement: 0.0978
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No