Information card for entry 2233904

Structure parameters

• Chemical name: 3,3'-[1,4-Phenylenebis(methylene)]bis(1-propylbenzimidazolium) dichloride dihydrate
• Formula: C28 H36 Cl2 N4 O2
• Calculated formula: C28 H36 Cl2 N4 O2
• SMILES: c1(ccc(cc1)Cn1c2ccccc2[n+](c1)CCC)Cn1c[n+](c2ccccc12)CCC.[Cl-].O.[Cl-].O
• Title of publication: 3,3'-[1,4-Phenylenebis(methylene)]bis(1-propylbenzimidazolium) dichloride dihydrate
• Authors of publication: Haque, Rosenani A.; Iqbal, Muhammad Adnan; Ahmad, Safaa A.; Chia, Tze Shyang; Fun, Hoong-Kun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 3
• Pages of publication: o845 - o846
• a: 8.1177 ± 0.0005 Å
• b: 9.1042 ± 0.0005 Å
• c: 18.3548 ± 0.0011 Å
• α: 90°
• β: 94.323 ± 0.002°
• γ: 90°
• Cell volume: 1352.66 ± 0.14 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 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: 0.0698
• Residual factor for significantly intense reflections: 0.0609
• Weighted residual factors for significantly intense reflections: 0.1787
• Weighted residual factors for all reflections included in the refinement: 0.1955
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes