Information card for entry 4073233

Structure parameters

• Formula: C52 H56 N4
• Calculated formula: C52 H56 N4
• SMILES: N1(c2cccc3c2c(ccc3)N(/C1=C1\N(Cc2ccc(cc2)C)c2cccc3c2c(N1C1CCCCCC1)ccc3)C1CCCCCC1)Cc1ccc(cc1)C
• 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: 8.614 ± 0.0013 Å
• b: 13.555 ± 0.002 Å
• c: 17.067 ± 0.003 Å
• α: 93.69 ± 0.003°
• β: 97.561 ± 0.003°
• γ: 97.573 ± 0.003°
• Cell volume: 1951.5 ± 0.5 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0841
• Residual factor for significantly intense reflections: 0.0727
• Weighted residual factors for significantly intense reflections: 0.1822
• Weighted residual factors for all reflections included in the refinement: 0.1905
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No