Information card for entry 1501720

Structure parameters

• Chemical name: N,N-di(4-methoxyphenyl)-N-([1,2-a]-[2'-1'-j]dinaphthanthracen-9-yl)amine
• Formula: C28 H23 N O2
• Calculated formula: C28 H23 N O2
• SMILES: O(c1ccc(N(c2ccc(OC)cc2)c2c3ccccc3cc3ccccc23)cc1)C
• Title of publication: Highly twisted triarylamines for photoinduced intramolecular charge transfer.
• Authors of publication: Chudomel, J. Matthew; Yang, Boqian; Barnes, Michael D.; Achermann, Marc; Mague, Joel T.; Lahti, Paul M.
• Journal of publication: The journal of physical chemistry. A
• Year of publication: 2011
• Journal volume: 115
• Journal issue: 30
• Pages of publication: 8361 - 8368
• a: 11.7245 ± 0.0019 Å
• b: 11.2382 ± 0.0018 Å
• c: 32.084 ± 0.005 Å
• α: 90°
• β: 100.429 ± 0.002°
• γ: 90°
• Cell volume: 4157.6 ± 1.1 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: 0.0678
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.095
• Weighted residual factors for all reflections included in the refinement: 0.1055
• 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