Information card for entry 2020389

Structure parameters

• Chemical name: 1,1'-(Ethylene-1,2-diyl)dipyridinium dibromide
• Formula: C12 H14 Br2 N2
• Calculated formula: C12 H14 Br2 N2
• SMILES: C([n+]1ccccc1)C[n+]1ccccc1.[Br-].[Br-]
• 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: 5.7608 ± 0.0003 Å
• b: 6.4257 ± 0.0003 Å
• c: 9.6848 ± 0.0005 Å
• α: 80.7074 ± 0.0011°
• β: 81.2351 ± 0.001°
• γ: 70.8554 ± 0.0005°
• Cell volume: 332.33 ± 0.03 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Goodness-of-fit parameter for all reflections: 1.3
• 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