Information card for entry 2223110

Structure parameters

• Chemical name: 1,4-Bis(4,5-dihydro-1<i>H</i>-imidazol-2-yl)benzene–4-aminobenzenesulfonic acid–water (1/2/2)
• Formula: C24 H32 N6 O8 S2
• Calculated formula: C24 H32 N6 O8 S2
• SMILES: C1CN=C(N1)c1ccc(cc1)C1=NCCN1.Nc1ccc(cc1)S(=O)(=O)O.Nc1ccc(cc1)S(=O)(=O)O.O.O
• Title of publication: 1,4-Bis(4,5-dihydro-1<i>H</i>-imidazol-2-yl)benzene–4-aminobenzenesulfonic acid–water (1/2/2)
• Authors of publication: Shang, Shao-Ming; Ren, Chun-Xia; Wang, Xin; Lu, Lu-De; Yang, Xu-Jie
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 9
• Pages of publication: o2221 - o2222
• a: 13.6306 ± 0.0011 Å
• b: 12.698 ± 0.001 Å
• c: 15.5907 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2698.5 ± 0.4 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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 all reflections: 0.0592
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.1271
• Weighted residual factors for all reflections included in the refinement: 0.1397
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes