Information card for entry 2231595

Structure parameters

• Chemical name: 1,2-Bis{[3,5-bis(2,6-diisopropylphenyl)phenyl]imino}acenaphthene toluene monosolvate
• Formula: C79 H88 N2
• Calculated formula: C79 H88 N2
• SMILES: CC(c1cccc(c1c1cc(/N=C2/C(=N/c3cc(cc(c3)c3c(cccc3C(C)C)C(C)C)c3c(cccc3C(C)C)C(C)C)c3c4c2cccc4ccc3)cc(c1)c1c(cccc1C(C)C)C(C)C)C(C)C)C.Cc1ccccc1
• Title of publication: 1,2-Bis{[3,5-bis(2,6-diisopropylphenyl)phenyl]imino}acenaphthene toluene monosolvate
• Authors of publication: Lohr, Tracy L.; Piers, Warren E.; Parvez, Masood
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 9
• Pages of publication: o2280
• a: 10.4847 ± 0.0002 Å
• b: 10.8571 ± 0.0003 Å
• c: 14.8431 ± 0.0003 Å
• α: 77.447 ± 0.001°
• β: 82.283 ± 0.001°
• γ: 85.908 ± 0.001°
• Cell volume: 1632.76 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.06
• Residual factor for significantly intense reflections: 0.0589
• Weighted residual factors for significantly intense reflections: 0.1618
• Weighted residual factors for all reflections included in the refinement: 0.1631
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes