Crystallography Open Database

Information card for entry 1506343

Preview

Coordinates	1506343.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C3 H1.5 Cl1.5 O1.5
Calculated formula	C3 H1.5 Cl1.5 O1.5
Title of publication	Study on the Structure and Mutagenicity of a New Disinfection Byproduct in Chlorinated Drinking Water
Authors of publication	Gong, Huijuan; You, Zhen; Xian, Qiming; Shen, Xing; Zou, Huixian; Huan, Fei; Xu, X.
Journal of publication	Environmental Science & Technology
Year of publication	2005
Journal volume	39
Journal issue	19
Pages of publication	7499
a	7.88 ± 0.0016 Å
b	6.795 ± 0.0014 Å
c	8.835 ± 0.0018 Å
α	90°
β	115.02 ± 0.03°
γ	90°
Cell volume	428.67 ± 0.18 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	11
Hermann-Mauguin space group symbol	P 1 21/m 1
Hall space group symbol	-P 2yb
Residual factor for all reflections	0.0574
Residual factor for significantly intense reflections	0.051
Weighted residual factors for significantly intense reflections	0.2205
Weighted residual factors for all reflections included in the refinement	0.2306
Goodness-of-fit parameter for all reflections included in the refinement	2.03
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
176435 (current)	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.	1506343.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506343.cif
75084	2013-03-07	cif/1/ (saulius@koala.ibt.lt) Fixing last author name in 1506343.cif (consulted PubMed for the initials).	1506343.cif
50239	2012-03-31	../uploads/cif-deposit/cod/cif Adding structures of 1506343 via cif-deposit CGI script.	1506343.cif