Information card for entry 7245472

Structure parameters

• Common name: benzimidazole
• Chemical name: (4-bromophenyl)(4-hydroxy-4-(trifluoromethyl)-1,4-dihydrobenzo[4,5]imidazo[1,2-a]pyrimidin-3-yl)methanone
• Formula: C18 H11 Br F3 N3 O2
• Calculated formula: C18 H11 Br F3 N3 O2
• SMILES: Brc1ccc(C(=O)C2=CNc3n(C2(O)C(F)(F)F)c2ccccc2n3)cc1
• 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: 5.9853 ± 0.0002 Å
• b: 15.8708 ± 0.0005 Å
• c: 17.1004 ± 0.0006 Å
• α: 90°
• β: 90.897 ± 0.001°
• γ: 90°
• Cell volume: 1624.19 ± 0.09 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• 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: 0.0335
• Residual factor for significantly intense reflections: 0.026
• Weighted residual factors for significantly intense reflections: 0.0565
• Weighted residual factors for all reflections included in the refinement: 0.0594
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0342
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No