Information card for entry 2243374

Structure parameters

• Chemical name: 2-Phenyl-1<i>H</i>-phenanthro[9,10-<i>d</i>]imidazol-3-ium benzoate
• Formula: C28 H20 N2 O2
• Calculated formula: C28 H20 N2 O2
• SMILES: [O-]C(=O)c1ccccc1.[nH]1c2c3ccccc3c3ccccc3c2[nH+]c1c1ccccc1
• Title of publication: Crystal structure and Hirshfeld surface analysis of 2-phenyl-1<i>H</i>-phenanthro[9,10-<i>d</i>]imidazol-3-ium benzoate
• Authors of publication: Ahmed, Ruby; Doğan, Onur Erman; Ali, Farman; Ahmad, Musheer; Ahmed, Adeeba; Dege, Necmi; Golenia, Irina A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 5
• Pages of publication: 724 - 727
• a: 9.4693 ± 0.0004 Å
• b: 8.7384 ± 0.0003 Å
• c: 24.5049 ± 0.0009 Å
• α: 90°
• β: 91.792 ± 0.001°
• γ: 90°
• Cell volume: 2026.7 ± 0.13 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.054
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.0936
• Weighted residual factors for all reflections included in the refinement: 0.1041
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes