Information card for entry 4073226

Structure parameters

• Formula: C28 H29 Cl2 N2 O
• Calculated formula: C27 H27 Cl N2 O
• SMILES: [Cl-].n1(c[n+](c2c3c1cccc3ccc2)c1cc(cc(c1)C)C)c1cc(cc(c1)C)C.O
• 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: 13.732 ± 0.002 Å
• b: 13.418 ± 0.002 Å
• c: 14.026 ± 0.002 Å
• α: 90°
• β: 91.796 ± 0.003°
• γ: 90°
• Cell volume: 2583.1 ± 0.7 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0582
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.1282
• Weighted residual factors for all reflections included in the refinement: 0.1337
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No