Information card for entry 2300000

Structure parameters

• Chemical name: 3-borophenylboronic acid
• Formula: C6 H6 B Br O2
• Calculated formula: C6 H6 B Br O2
• SMILES: Brc1cc(ccc1)B(O)O
• Title of publication: A novel strategy for <i>ab initio</i> structure determination using micro-powder X-ray diffraction: structure solution and refinement of 3-bromophenylboronic acid and tris(4-bromophenyl)boroxine
• Authors of publication: Nattamai S. P. Bhuvanesh; Joseph H. Reibenspies; Peter L. Lee; Yuegang Zhang
• Journal of publication: Journal of Applied Crystallography
• Year of publication: 2005
• Journal volume: 38
• Journal issue: 4
• Pages of publication: 632 - 638
• a: 15.7797 ± 0.0004 Å
• b: 5.3085 ± 0.0002 Å
• c: 9.3757 ± 0.0003 Å
• α: 90°
• β: 93.357 ± 0.003°
• γ: 90°
• Cell volume: 784.02 ± 0.04 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 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
• Diffraction radiation wavelength: 0.619383 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No