Information card for entry 2242847

Structure parameters

• Chemical name: (<i>E</i>)-4-Bromo-<i>N</i>'-(2,3-dichlorobenzylidene)benzohydrazide
• Formula: C14 H9 Br Cl2 N2 O
• Calculated formula: C14 H9 Br Cl2 N2 O
• SMILES: Brc1ccc(C(=O)N/N=C/c2c(Cl)c(Cl)ccc2)cc1
• Title of publication: Crystal structure, Hirshfeld surface analysis and frontier molecular orbital analysis of (<i>E</i>)-4-bromo-<i>N</i>'-(2,3-dichlorobenzylidene)benzohydrazide
• Authors of publication: Sivajeyanthi, Palaniyappan; Jeevaraj, Muthaiah; Edison, Bellarmin; Balasubramani, Kasthuri
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 3
• Pages of publication: 324 - 327
• a: 11.1952 ± 0.0018 Å
• b: 14.055 ± 0.002 Å
• c: 9.305 ± 0.0012 Å
• α: 90°
• β: 96.446 ± 0.006°
• γ: 90°
• Cell volume: 1454.9 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• 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: 0.1284
• Residual factor for significantly intense reflections: 0.0511
• Weighted residual factors for significantly intense reflections: 0.1333
• Weighted residual factors for all reflections included in the refinement: 0.1731
• Goodness-of-fit parameter for all reflections included in the refinement: 0.936
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes