Information card for entry 2231596

Structure parameters

• Chemical name: <i>N</i>,<i>N</i>'-Bis[3,5-bis(2,6-diisopropylphenyl)phenyl]butane-2,3-diimine
• Formula: C64 H80 N2
• Calculated formula: C64 H80 N2
• SMILES: CC(c1cccc(c1c1cc(/N=C(/C(=N/c2cc(cc(c2)c2c(cccc2C(C)C)C(C)C)c2c(cccc2C(C)C)C(C)C)C)C)cc(c1)c1c(cccc1C(C)C)C(C)C)C(C)C)C
• Title of publication: <i>N</i>,<i>N</i>'-Bis[3,5-bis(2,6-diisopropylphenyl)phenyl]butane-2,3-diimine
• 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: o2281
• a: 8.512 ± 0.003 Å
• b: 11.513 ± 0.003 Å
• c: 16.501 ± 0.006 Å
• α: 101.456 ± 0.018°
• β: 97.471 ± 0.013°
• γ: 99.505 ± 0.017°
• Cell volume: 1540.8 ± 0.9 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0874
• Residual factor for significantly intense reflections: 0.0686
• Weighted residual factors for significantly intense reflections: 0.1831
• Weighted residual factors for all reflections included in the refinement: 0.1966
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes