Crystallography Open Database

Information card for entry 2300000

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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 Å³
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 F_obs	No

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