Information card for entry 4069800

Structure parameters

• Formula: C30 H28 Br N2 P
• Calculated formula: C30 H28 Br N2 P
• SMILES: BrP1N(c2c(N1c1c(cc(cc1C)C)C)c1c3c2cccc3ccc1)c1c(cc(cc1C)C)C
• Title of publication: A Convenient Method for the Preparation of N-Heterocyclic Bromophosphines: Excellent Precursors to the Corresponding N-Heterocyclic Phosphenium Salts
• Authors of publication: Dube, Jonathan W.; Farrar, Gregory J.; Norton, Erin L.; Szekely, Kara L. S.; Cooper, Benjamin F. T.; Macdonald, Charles L. B.
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 15
• Pages of publication: 4377
• a: 11.4785 ± 0.0012 Å
• b: 17.6796 ± 0.0018 Å
• c: 37.784 ± 0.004 Å
• α: 90°
• β: 93.03 ± 0.002°
• γ: 90°
• Cell volume: 7657 ± 1.4 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: 0.3088
• Residual factor for significantly intense reflections: 0.1038
• Weighted residual factors for significantly intense reflections: 0.1603
• Weighted residual factors for all reflections included in the refinement: 0.2386
• Goodness-of-fit parameter for all reflections included in the refinement: 0.975
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No