Information card for entry 8100770

Structure parameters

• Formula: C9 H5 Br O2
• Calculated formula: C9 H5 Br O2
• SMILES: Brc1coc2ccccc2c1=O
• Title of publication: Crystal structure of 3-bromochromone, C~9~H~5~BrO~2~
• Authors of publication: Huang, Victor; Staples, Richard J.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2002
• Journal volume: 217
• Journal issue: 4
• Pages of publication: 554 - 554
• a: 4.7785 ± 0.0016 Å
• b: 10.51 ± 0.004 Å
• c: 15.876 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 797.3 ± 0.5 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No