Information card for entry 2022772

Structure parameters

• Chemical name: 2-[3-(1<i>H</i>-Benzimidazol-2-yl)propyl]-1<i>H</i>-benzimidazol-3-ium 3,4,5-trihydroxybenzoate–1,3-bis(1<i>H</i>-benzimidazol-2-yl)propane–ethyl acetate (2/1/2.94)
• Formula: C65 H60 N12 O10
• Calculated formula: C65 H60 N12 O10
• Title of publication: 2-[3-(1<i>H</i>-Benzimidazol-2-yl)prop-yl]-1<i>H</i>-benzimidazol-3-ium 3,4,5-tri-hydroxy-benzoate-1,3-bis-(1<i>H</i>-benzimidazol-2-yl)propane-ethyl acetate (2/1/2.94): co-crystallization between a salt, a neutral mol-ecule and a solvent.
• Authors of publication: Palacios Rodríguez, José Carlos; Mendoza, Angel; Sosa Rivadeneyra, Martha; Bernès, Sylvain
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2023
• Journal volume: 79
• Journal issue: Pt 6
• Pages of publication: 562 - 566
• a: 16.82625 ± 0.00015 Å
• b: 16.73298 ± 0.00017 Å
• c: 26.7833 ± 0.0003 Å
• α: 90°
• β: 105.216 ± 0.0011°
• γ: 90°
• Cell volume: 7276.56 ± 0.13 ų
• Cell temperature: 295 ± 1 K
• Ambient diffraction temperature: 295 ± 1 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0661
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.1373
• Weighted residual factors for all reflections included in the refinement: 0.1493
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes