Information card for entry 1506658

Structure parameters

• Chemical name: 2,6-di-tert-butyl-4-{2-[4-(3,5-dimethyl-1-octyl-1H-pyridin-4-ylidene)-3,5-dimethyl-cyclohexa-2,5-dienylidene]-ethylidene}-cyclohexa-2,5-dienone
• Formula: C42 H64 N O4
• Calculated formula: C42 H55 N O4
• SMILES: [O-]c1c(cc(cc1C(C)(C)C)/C=C/c1cc(c(c(c1)C)c1c(c[n+](cc1C)CCCCCCCC)C)C)C(C)(C)C.OC.OC.OC
• Title of publication: Efficient synthesis and structural characteristics of zwitterionic twisted pi-electron system biaryls.
• Authors of publication: Kang, Hu; Facchetti, Antonio; Stern, Charlotte L.; Rheingold, Arnold L.; Kassel, W. Scott; Marks, Tobin J.
• Journal of publication: Organic letters
• Year of publication: 2005
• Journal volume: 7
• Journal issue: 17
• Pages of publication: 3721 - 3724
• a: 14.551 ± 0.002 Å
• b: 15.697 ± 0.003 Å
• c: 18.554 ± 0.003 Å
• α: 90°
• β: 103.107 ± 0.002°
• γ: 90°
• Cell volume: 4127.5 ± 1.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0981
• Residual factor for significantly intense reflections: 0.0788
• Weighted residual factors for significantly intense reflections: 0.2067
• Weighted residual factors for all reflections included in the refinement: 0.22
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No