Information card for entry 7051496

Structure parameters

• Formula: C5 H5 Br2 N
• Calculated formula: C5 H5 Br2 N
• SMILES: Brc1cc[nH+]cc1.[Br-]
• Title of publication: Hydrogen bonding and halogen...halogen contacts in 4-halopyridinium halides
• Authors of publication: Freytag, Matthias; Jones, Peter G.; Ahrens, Birte; Fischer, Axel
• Journal of publication: New Journal of Chemistry
• Year of publication: 1999
• a: 4.4705 ± 0.0012 Å
• b: 8.253 ± 0.002 Å
• c: 9.398 ± 0.002 Å
• α: 90°
• β: 98.945 ± 0.006°
• γ: 90°
• Cell volume: 342.49 ± 0.16 ų
• Cell temperature: 143 ± 2 K
• Ambient diffraction temperature: 143 ± 2 K
• Number of distinct elements: 4
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No