Information card for entry 7060539

Structure parameters

• Formula: C24 H18 N2 O2
• Calculated formula: C24 H18 N2 O2
• SMILES: Oc1ccc(c2[nH]c3c(n2)c2cccc4ccc5cccc3c5c24)cc1.OC
• 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: 12.6038 ± 0.0002 Å
• b: 8.2717 ± 0.0002 Å
• c: 18.3638 ± 0.0004 Å
• α: 90°
• β: 109.109 ± 0.0012°
• γ: 90°
• Cell volume: 1809.02 ± 0.07 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0464
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.1273
• Weighted residual factors for all reflections included in the refinement: 0.1314
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No