Information card for entry 2108298

Structure parameters

• Formula: C15 H11 Br N4
• Calculated formula: C15 H11 Br N4
• SMILES: Brc1ccc(cc1)/C=N/N=c1[nH]ncc2ccccc12
• Title of publication: Crystal packing and theoretical analysis of halogen- and hydrogen-bonded hydrazones from pharmaceuticals. Evidence of type I and II halogen bonds in extended chains of dichloromethane
• Authors of publication: Berger, Gilles; Soubhye, Jalal; Wintjens, René; Robeyns, Koen; Meyer, Franck
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 6
• a: 14.8761 ± 0.0007 Å
• b: 4.0269 ± 0.0002 Å
• c: 23.183 ± 0.0012 Å
• α: 90°
• β: 105.81 ± 0.005°
• γ: 90°
• Cell volume: 1336.23 ± 0.12 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 4
• 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: 0.0433
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.1073
• Weighted residual factors for all reflections included in the refinement: 0.1112
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No