Information card for entry 4073227

Structure parameters

• Formula: C21 H21 Br N2
• Calculated formula: C21 H21 Br N2
• SMILES: [Br-].n1(c[n+](C(C)C)c2c3c1cccc3ccc2)Cc1ccccc1
• Title of publication: Design of Sterically Demanding, Electron-Rich Carbene Ligands with the Perimidine Scaffold
• Authors of publication: Bazinet, Patrick; Ong, Tiow-Gan; O'Brien, Julie S.; Lavoie, Nathalie; Bell, Eleanor; Yap, Glenn P. A.; Korobkov, Ilia; Richeson, Darrin S.
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Journal issue: 11
• Pages of publication: 2885
• a: 14.069 ± 0.003 Å
• b: 13.564 ± 0.002 Å
• c: 18.238 ± 0.003 Å
• α: 90°
• β: 94.717 ± 0.003°
• γ: 90°
• Cell volume: 3468.6 ± 1.1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• 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: 0.0651
• Residual factor for significantly intense reflections: 0.0563
• Weighted residual factors for significantly intense reflections: 0.1335
• Weighted residual factors for all reflections included in the refinement: 0.1385
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No