Information card for entry 7060540

Structure parameters

• Formula: C43 H54 N2 O
• Calculated formula: C43 H54 N2 O
• SMILES: O(c1ccc(c2nc3c(n2CCCCCCCCCC)c2c4c5c3cccc5ccc4ccc2)cc1)CCCCCCCCCC
• Title of publication: Comparative study of the photophysical and crystallographic properties of 4-(9H-pyreno[4,5-d]imidazol-10-yl)phenol and its alkylated derivatives
• Authors of publication: Tabasi, Zahra A.; Walsh, Joshua C.; Bodwell, Graham J.; Thompson, David W.; Zhao, Yuming
• Journal of publication: New Journal of Chemistry
• Year of publication: 2021
• Journal volume: 45
• Journal issue: 17
• Pages of publication: 7647 - 7658
• a: 9.4376 ± 0.0003 Å
• b: 11.2292 ± 0.0004 Å
• c: 17.0583 ± 0.0006 Å
• α: 90.117 ± 0.002°
• β: 93.94 ± 0.002°
• γ: 101.967 ± 0.002°
• Cell volume: 1764.07 ± 0.11 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0667
• Residual factor for significantly intense reflections: 0.0555
• Weighted residual factors for significantly intense reflections: 0.1488
• Weighted residual factors for all reflections included in the refinement: 0.1633
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No