Information card for entry 7225438

Structure parameters

• Formula: C12 H9 Br N2 O
• Calculated formula: C12 H9 Br N2 O
• SMILES: Brc1ccc(c(c1)/C=N/c1cccnc1)O
• Title of publication: C‒H⋯Br‒C vs. C‒Br⋯Br‒C vs. C‒Br⋯N bonding in molecular self-assembly of pyridine-containing dyes
• Authors of publication: Safin, Damir A.; Babashkina, Maria G.; Robeyns, Koen; Garcia, Yann
• Journal of publication: RSC Adv.
• Year of publication: 2016
• Journal volume: 6
• Journal issue: 59
• Pages of publication: 53669
• a: 4.5103 ± 0.0003 Å
• b: 19.8005 ± 0.0015 Å
• c: 12.1942 ± 0.0008 Å
• α: 90°
• β: 95.592 ± 0.007°
• γ: 90°
• Cell volume: 1083.83 ± 0.13 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0426
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.094
• Weighted residual factors for all reflections included in the refinement: 0.0979
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No