Information card for entry 8101794

Structure parameters

• Common name: 6-bromochromone
• Chemical name: 6-bromochromone
• Formula: C9 H5 Br O2
• Calculated formula: C9 H5 Br O2
• SMILES: Brc1cc2c(=O)ccoc2cc1
• Title of publication: Crystal structure of 6-bromochromone, C~9~H~5~BrO~2~
• Authors of publication: R. J. Staples; W. Lea
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2005
• Journal volume: 220
• Journal issue: 3
• Pages of publication: 371 - 372
• a: 3.9221 ± 0.0011 Å
• b: 5.7229 ± 0.0017 Å
• c: 17.208 ± 0.005 Å
• α: 90°
• β: 95.447 ± 0.006°
• γ: 90°
• Cell volume: 384.5 ± 0.19 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0398
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.1043
• Weighted residual factors for all reflections included in the refinement: 0.1059
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No