Information card for entry 8101410

Structure parameters

• Formula: C15 H20 Br2 N4 O3
• Calculated formula: C15 H20 Br2 N4 O3
• SMILES: [Br-].[Br-].ON=Cc1cc[n+](cc1)CCC[n+]1ccc(cc1)C=NO.O
• Title of publication: Crystal structure of 1,1-trimethylenebis[4-(hydroxyiminomethyl)pyridinium bromide] hydrate, (C~15~H~18~N~4~O~2~)Br~2~ · H~2~O
• Authors of publication: Bustamante, Carlos D.; Staples, Richard J.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 1999
• Journal volume: 214
• Journal issue: 1
• Pages of publication: 141 - 142
• a: 7.1812 ± 0.0002 Å
• b: 13.8521 ± 0.0001 Å
• c: 19.161 ± 0.0004 Å
• α: 90°
• β: 91.099 ± 0.001°
• γ: 90°
• Cell volume: 1905.68 ± 0.07 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 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 significantly intense reflections: 0.0324
• Weighted residual factors for significantly intense reflections: 0.0568
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No