Information card for entry 4348445

Structure parameters

• Formula: C16 H27 Br N5 P
• Calculated formula: C16 H27 Br N5 P
• SMILES: P(=C1N(C(=C(N1C)C)C)C)c1n(c(c([n+]1C)C)C)C.[Br-].C(#N)C
• 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: 6.9633 ± 0.0003 Å
• b: 12.1035 ± 0.0005 Å
• c: 22.865 ± 0.0008 Å
• α: 90°
• β: 98.128 ± 0.001°
• γ: 90°
• Cell volume: 1907.71 ± 0.13 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0342
• Residual factor for significantly intense reflections: 0.0242
• Weighted residual factors for significantly intense reflections: 0.0579
• Weighted residual factors for all reflections included in the refinement: 0.0628
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No