Crystallography Open Database

Information card for entry 2212784

Preview

Structure parameters

Chemical name	4,6-Dibromobenzene-1,3-diol monohydrate
Formula	C6 H6 Br2 O3
Calculated formula	C6 H6 Br2 O3
SMILES	c1c(c(cc(c1Br)O)O)Br.O
Title of publication	4,6-Dibromobenzene-1,3-diol monohydrate
Authors of publication	Kirsop, Peter; Storey, John M. D.; Harrison, William T. A.
Journal of publication	Acta Crystallographica Section E
Year of publication	2007
Journal volume	63
Journal issue	4
Pages of publication	o1577 - o1578
a	26.146 ± 0.003 Å
b	4.4189 ± 0.0005 Å
c	17.2594 ± 0.0019 Å
α	90°
β	119.006 ± 0.002°
γ	90°
Cell volume	1744 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1022
Residual factor for significantly intense reflections	0.0599
Weighted residual factors for significantly intense reflections	0.1396
Weighted residual factors for all reflections included in the refinement	0.1524
Goodness-of-fit parameter for all reflections included in the refinement	0.907
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2212784.html