Crystallography Open Database

Information card for entry 2229173

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Structure parameters

Chemical name	(3,6-Dibromo-<i>o</i>-phenylene)dimethanol
Formula	C8 H8 Br2 O2
Calculated formula	C8 H8 Br2 O2
SMILES	Brc1c(c(c(Br)cc1)CO)CO
Title of publication	(3,6-Dibromo-<i>o</i>-phenylene)dimethanol
Authors of publication	Li, Qi; Xue, Wei-jian
Journal of publication	Acta Crystallographica Section E
Year of publication	2011
Journal volume	67
Journal issue	2
Pages of publication	o400
a	4.482 ± 0.002 Å
b	9.123 ± 0.005 Å
c	22.819 ± 0.011 Å
α	90°
β	90°
γ	90°
Cell volume	933.1 ± 0.8 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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
Residual factor for all reflections	0.0605
Residual factor for significantly intense reflections	0.0434
Weighted residual factors for significantly intense reflections	0.1025
Weighted residual factors for all reflections included in the refinement	0.1106
Goodness-of-fit parameter for all reflections included in the refinement	1.049
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
201978 (current)	2017-10-13	cif/2/ Marking COD entries in range 2/22 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	2229173.cif
176435	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	2229173.cif
120072	2014-07-11	Adding DOIs to range 2 structures.	2229173.cif
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2229173.cif
12235	2011-03-05	../uploads/cif-deposit/cod/cif Adding structures of 2229173 via cif-deposit CGI script.	2229173.cif