Information card for entry 2242535

Structure parameters

• Chemical name: 4-[4-(1<i>H</i>-Benzo[<i>d</i>]imidazol-2-yl)phenoxy]phthalonitrile monohydrate
• Formula: C21 H14 N4 O2
• Calculated formula: C21 H14 N4 O2
• SMILES: O(c1ccc(c2[nH]c3c(n2)cccc3)cc1)c1cc(C#N)c(cc1)C#N.O
• Title of publication: Crystal structure and Hirshfeld surface analysis of 4-[4-(1<i>H</i>-benzo[<i>d</i>]imidazol-2-yl)phenoxy]phthalonitrile monohydrate
• Authors of publication: Sen, Pinar; Kansiz, Sevgi; Dege, Necmi; Iskenderov, Turganbay S.; Yildiz, S. Zeki
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 7
• Pages of publication: 994 - 997
• a: 8.7657 ± 0.0006 Å
• b: 27.285 ± 0.002 Å
• c: 14.6938 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3514.3 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1052
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.0891
• Weighted residual factors for all reflections included in the refinement: 0.1056
• Goodness-of-fit parameter for all reflections included in the refinement: 0.906
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes