Information card for entry 2020388

Structure parameters

• Chemical name: 1,1'-(Ethylene-1,2-diyl)dipyridinium dichloride dihydrate
• Formula: C12 H18 Cl2 N2 O2
• Calculated formula: C12 H18 Cl2 N2 O2
• SMILES: C([n+]1ccccc1)C[n+]1ccccc1.[Cl-].O.[Cl-].O
• Title of publication: Reaction-path calculations and crystal structures of 1,1'-(ethylene-1,2-diyl)dipyridinium dichloride dihydrate and 1,1'-(ethylene-1,2-diyl)dipyridinium dibromide
• Authors of publication: Rukiah, Mwaffak; Al-Ktaifani, Mahmoud M.; Sabra, Mohammad K.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 2
• a: 5.3844 ± 0.0005 Å
• b: 7.3682 ± 0.0007 Å
• c: 9.7405 ± 0.0009 Å
• α: 104.395 ± 0.001°
• β: 102.234 ± 0.001°
• γ: 97.2263 ± 0.0008°
• Cell volume: 359.25 ± 0.06 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Goodness-of-fit parameter for all reflections: 1.2
• Method of determination: powder diffraction
• Diffraction radiation wavelength: 1.5406 Å
• Diffraction radiation type: CuKα~1~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes