Information card for entry 7060541

Structure parameters

• Formula: C33 H38 N2 O3
• Calculated formula: C33 H38 N2 O3
• SMILES: O(c1ccc(c2[nH]c3c4cccc5c4c4c(cc5)cccc4c3n2)cc1)CCCCCCCCCC.O.O
• 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: 8.9659 ± 0.0003 Å
• b: 8.9998 ± 0.0003 Å
• c: 19.2836 ± 0.0007 Å
• α: 87.414 ± 0.003°
• β: 79.965 ± 0.003°
• γ: 63.475 ± 0.003°
• Cell volume: 1369.99 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.055
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.1304
• Weighted residual factors for all reflections included in the refinement: 0.1371
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No