Information card for entry 1551561

Structure parameters

• Formula: C11 H7 Br2 N3 O
• Calculated formula: C11 H7 Br2 N3 O
• SMILES: c1(O)c(Br)cc(Br)cc1/C=N/c1cnccn1
• Title of publication: Molecular Planarity and Crystal Structures of <i>N</i>-Salicylideneaminopyrazine Derivatives
• Authors of publication: SUGIYAMA, Haruki
• Journal of publication: X-ray Structure Analysis Online
• Year of publication: 2018
• Journal volume: 34
• Journal issue: 0
• Pages of publication: 57
• a: 3.9508 ± 0.0004 Å
• b: 10.8449 ± 0.0011 Å
• c: 27.627 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1183.7 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0604
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.1111
• Weighted residual factors for all reflections included in the refinement: 0.1175
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No