Information card for entry 7117034

Structure parameters

• Formula: C21 H20 Br N4 P
• Calculated formula: C21 H20 Br N4 P
• SMILES: P1=C2N(C=CN2Cn2cc[n+](c12)Cc1ccccc1)Cc1ccccc1.[Br-]
• Title of publication: Remarkably stable chelating bis-N-heterocyclic carbene adducts of phosphorus(I) cations
• Authors of publication: Justin F. Binder; Ala'aeddeen Swidan; Martin Tang; Jennifer H. Nguyen; Charles L. B. Macdonald
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 7741
• a: 12.2417 ± 0.001 Å
• b: 4.8288 ± 0.0004 Å
• c: 33.91 ± 0.003 Å
• α: 90°
• β: 98.281 ± 0.003°
• γ: 90°
• Cell volume: 1983.6 ± 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0537
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.0641
• Weighted residual factors for all reflections included in the refinement: 0.0703
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No