Information card for entry 1574279

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 trihydrate
• Formula: C24 H28 N4 O8
• Calculated formula: C24 H28 N4 O8
• Title of publication: 2-[3-(1H-Benzimidazol-2-yl)propyl]-1H-benzimidazol-3-ium 3,4,5-trihydroxybenzoate trihydrate
• Authors of publication: Palacios Rodríguez, José Carlos; Mendoza, Angel; Sosa Rivadeneyra, Martha; Bernès, Sylvain
• Journal of publication: IUCrData
• Year of publication: 2025
• Journal volume: 10
• Journal issue: 3
• Pages of publication: x250256
• a: 19.1096 ± 0.0003 Å
• b: 13.69762 ± 0.00018 Å
• c: 18.5399 ± 0.0002 Å
• α: 90°
• β: 96.4031 ± 0.0012°
• γ: 90°
• Cell volume: 4822.66 ± 0.11 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0719
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.1292
• Weighted residual factors for all reflections included in the refinement: 0.1452
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No