Information card for entry 7213568

Structure parameters

• Formula: C5 H5 Br I N
• Calculated formula: C5 H5 Br I N
• SMILES: I[n+]1ccccc1.[Br-]
• Title of publication: Colossal thermal expansion and negative thermal expansion in simple halogen bonded complexes
• Authors of publication: Jones, Richard H.; Knight, Kevin S.; Marshall, William G.; Clews, John; Darton, Richard J.; Pyatt, Daniel; Coles, Simon J.; Horton, Peter N.
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 2
• Pages of publication: 237
• a: 4.3813 ± 0.0002 Å
• b: 12.6339 ± 0.0005 Å
• c: 14.1942 ± 0.0004 Å
• α: 90°
• β: 97.706 ± 0.002°
• γ: 90°
• Cell volume: 778.59 ± 0.05 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 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 all reflections: 0.0455
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for all reflections: 0.1079
• Weighted residual factors for significantly intense reflections: 0.1009
• Weighted residual factors for all reflections included in the refinement: 0.1079
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0417
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No