Information card for entry 4073223

Structure parameters

• Formula: C21 H28 N2 O4.5
• Calculated formula: C21 H28 N2 O4.5
• SMILES: n1(c[n+](c2c3c1cccc3ccc2)C(C)C)C(C)C.[O-]C=O.O=CO.O1CCCC1
• 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: 12.969 ± 0.006 Å
• b: 14.064 ± 0.006 Å
• c: 14.585 ± 0.007 Å
• α: 115.767 ± 0.006°
• β: 90.768 ± 0.006°
• γ: 117.139 ± 0.005°
• Cell volume: 2056.2 ± 1.6 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1662
• Residual factor for significantly intense reflections: 0.0948
• Weighted residual factors for significantly intense reflections: 0.2213
• Weighted residual factors for all reflections included in the refinement: 0.2561
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No