Information card for entry 2232561

Structure parameters

• Chemical name: Bis[2-(4-aminophenyl)-4,5-dihydro-1<i>H</i>-imidazol-3-ium] dichloride hydrate
• Formula: C9 H13 Cl N3 O0.5
• Calculated formula: C9 H13 Cl N3 O0.5
• SMILES: c1(ccc(cc1)C1=[NH+]CCN1)N.[Cl-].O
• Title of publication: Bis[2-(4-aminophenyl)-4,5-dihydro-1<i>H</i>-imidazol-3-ium] dichloride monohydrate
• Authors of publication: Molčanov, Krešimir; Stolić, Ivana; Kojić-Prodić, Biserka; Bajić, Miroslav
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 12
• Pages of publication: o3450 - o3451
• a: 10.5307 ± 0.0002 Å
• b: 17.9659 ± 0.0004 Å
• c: 22.429 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4243.42 ± 0.16 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for all reflections included in the refinement: 0.1164
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes