Information card for entry 8102584

Structure parameters

• Chemical name: (E)-N3-(4-chlorobenzylidene)-5-bromopyridine-3,4-diamine
• Formula: C12 H9 Br Cl N3
• Calculated formula: C12 H9 Br Cl N3
• SMILES: Brc1c(N)c(/N=C/c2ccc(Cl)cc2)cnc1
• Title of publication: Crystal structure of (E)-N3-(4-chlorobenzylidene)-5-bromopyridine-3,4-diamine, C12H9BrClN3
• Authors of publication: Mingjian Cai; Mingjie Zhang; Penggao Ma
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2009
• Journal volume: 224
• Journal issue: 4
• Pages of publication: 719
• a: 13.53 ± 0.003 Å
• b: 7.5469 ± 0.0015 Å
• c: 13.437 ± 0.003 Å
• α: 90°
• β: 115.89 ± 0.03°
• γ: 90°
• Cell volume: 1234.3 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0576
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.1064
• Weighted residual factors for all reflections included in the refinement: 0.1155
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No