Information card for entry 7245474

Structure parameters

• Common name: benzimidazole
• Chemical name: (4-hydroxy-4-(trifluoromethyl)-1,4-dihydrobenzo[4,5]imidazo[1,2-a]pyrimidin-3-yl)(p-tolyl)methanone
• Formula: C19 H14 F3 N3 O2
• Calculated formula: C19 H14 F3 N3 O2
• Title of publication: Uncovering the origins of supramolecular similarity in a series of benzimidazole structures
• Authors of publication: Orlando, Tainára; Lopes, Leandro C.; Neumann, Darlon A. M.; Andrade, Valquiria P.; Mittersteiner, Mateus; Rocha, Cláudia Q.; Zanatta, Nilo; Bonacorso, Helio G.; Martins, Marcos A. P.; Salbego, Paulo R. S.
• Journal of publication: CrystEngComm
• Year of publication: 2022
• a: 6.0391 ± 0.0002 Å
• b: 15.7043 ± 0.0006 Å
• c: 17.1155 ± 0.0006 Å
• α: 90°
• β: 91.874 ± 0.001°
• γ: 90°
• Cell volume: 1622.36 ± 0.1 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• 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: 0.0502
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.095
• Weighted residual factors for all reflections included in the refinement: 0.1009
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0562
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No