Information card for entry 8104599

Structure parameters

• Chemical name: (E)-5-bromo-2-hydroxybenzaldehyde oxime
• Formula: C7 H6 Br N O2
• Calculated formula: C7 H6 Br N O2
• SMILES: Brc1ccc(c(c1)/C=N/O)O
• Title of publication: Redetermination of the crystal structure of (E)-5-bromo-2-hydroxybenzaldehyde oxime, C 7 H 6 BrNO 2
• Authors of publication: Yuan, Lin; Zhu, Hong-Yu; Kuang, Jin-Hao; Li, Zhong-Yan
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2021
• Journal volume: 236
• Journal issue: 6
• Pages of publication: 1331 - 1332
• a: 14.48 ± 0.02 Å
• b: 3.956 ± 0.006 Å
• c: 13.765 ± 0.019 Å
• α: 90°
• β: 99.266 ± 0.015°
• γ: 90°
• Cell volume: 778.2 ± 1.9 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 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: 0.0265
• Residual factor for significantly intense reflections: 0.0236
• Weighted residual factors for significantly intense reflections: 0.057
• Weighted residual factors for all reflections included in the refinement: 0.0584
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No