Information card for entry 2236982

Structure parameters

• Common name: 5,12-Dimethylpyrazino[1,2-<i>a</i>:4,5-<i>a</i>']dibenzimidazole-5,12-diium dichloride dihydrate
• Chemical name: 10,20-Dimethyl-3,10,13,20- tetraazapentacyclo[11.7.0.0^3,11^.0^4,9^.0^14,19^]icosa- 1(20),4(9),5,7,10,14,16,18-octaene-10,20-diium
• Formula: C18 H22 Cl2 N4 O2
• Calculated formula: C18 H22 Cl2 N4 O2
• SMILES: c12n(c3c([n+]1C)cccc3)Cc1n(C2)c2c(cccc2)[n+]1C.O.[Cl-].O.[Cl-]
• Title of publication: 5,12-Dimethylpyrazino[1,2-<i>a</i>:4,5-<i>a</i>']dibenzimidazole-5,12-diium dichloride dihydrate
• Authors of publication: Han, Jie; Zhao, Ming-gao; Zhang, Jun; Ma, Lan; Fan, Guang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 12
• Pages of publication: o3398
• a: 8.108 ± 0.0012 Å
• b: 9.0857 ± 0.0014 Å
• c: 12.9188 ± 0.0019 Å
• α: 90°
• β: 94.426 ± 0.002°
• γ: 90°
• Cell volume: 948.8 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.0457
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.1063
• Weighted residual factors for all reflections included in the refinement: 0.1136
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes