Information card for entry 2209915

Structure parameters

• Chemical name: 2,2'-(p-Phenylenediimino)dipyridinium dichloride hexahydrate
• Formula: C16 H28 Cl2 N4 O6
• Calculated formula: C16 H28 Cl2 N4 O6
• SMILES: c1(cccc[nH+]1)Nc1ccc(cc1)Nc1cccc[nH+]1.[Cl-].O.O.O.[Cl-].O.O.O
• Title of publication: 2,2'-(<i>p</i>-Phenylenediimino)dipyridinium dichloride hexahydrate
• Authors of publication: Maria Gdaniec; Igor Bensemann; Tadeusz Połoński
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 8
• Pages of publication: o3319 - o3321
• a: 8.287 ± 0.001 Å
• b: 8.3104 ± 0.001 Å
• c: 9.1906 ± 0.0012 Å
• α: 65.572 ± 0.012°
• β: 89.03 ± 0.01°
• γ: 75.472 ± 0.01°
• Cell volume: 555.14 ± 0.14 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0398
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0968
• Weighted residual factors for all reflections included in the refinement: 0.1009
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes