Information card for entry 4073230

Structure parameters

• Formula: C54 H48 N4
• Calculated formula: C54 H48 N4
• SMILES: C1(N(c2cc(cc(c2)C)C)c2cccc3c2c(N1c1cc(cc(c1)C)C)ccc3)=C1N(c2cc(cc(c2)C)C)c2cccc3c2c(N1c1cc(cc(c1)C)C)ccc3
• 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: 12.4944 ± 0.0018 Å
• b: 11.4705 ± 0.0016 Å
• c: 15.323 ± 0.002 Å
• α: 90°
• β: 96.383 ± 0.002°
• γ: 90°
• Cell volume: 2182.4 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• 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: 0.1088
• Residual factor for significantly intense reflections: 0.0733
• Weighted residual factors for significantly intense reflections: 0.1849
• Weighted residual factors for all reflections included in the refinement: 0.2086
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No