Information card for entry 7224965

Structure parameters

• Formula: C14 H12 Br N3 O2
• Calculated formula: C14 H12 Br N3 O2
• SMILES: C1(=O)CCC(=O)N1Br.c1cc(ccn1)c1ccncc1
• Title of publication: Halogen bonding of N-bromosuccinimide by grinding
• Authors of publication: Mavračić, Juraj; Cinčić, Dominik; Kaitner, Branko
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 19
• Pages of publication: 3343
• a: 15.734 ± 0.0006 Å
• b: 7.37 ± 0.0003 Å
• c: 12.207 ± 0.0004 Å
• α: 90°
• β: 107.213 ± 0.004°
• γ: 90°
• Cell volume: 1352.12 ± 0.09 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 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: 0.0595
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for significantly intense reflections: 0.0535
• Weighted residual factors for all reflections included in the refinement: 0.0565
• Goodness-of-fit parameter for all reflections included in the refinement: 0.833
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No