Crystallography Open Database

Information card for entry 7214897

Preview

Coordinates	7214897.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C5 H9 Br3 O2
Calculated formula	C5 H9 Br3 O2
SMILES	O1CCOCC1.BrC(Br)Br
Title of publication	Low-melting molecular complexes. Halogen bonds in molecular complexes of bromoform
Authors of publication	Yufit, Dmitry S.; Zubatyuk, Roman; Shishkin, Oleg V.; Howard, Judith A. K.
Journal of publication	CrystEngComm
Year of publication	2012
Journal volume	14
Journal issue	23
Pages of publication	8222
a	4.1771 ± 0.0003 Å
b	19.2999 ± 0.0016 Å
c	6.0082 ± 0.0005 Å
α	90°
β	106.732 ± 0.01°
γ	90°
Cell volume	463.86 ± 0.07 Å³
Cell temperature	160 K
Ambient diffraction temperature	160 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	0.0208
Residual factor for significantly intense reflections	0.0182
Weighted residual factors for significantly intense reflections	0.0449
Weighted residual factors for all reflections included in the refinement	0.0457
Goodness-of-fit parameter for all reflections included in the refinement	1.114
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Diffraction radiation X-ray symbol	K-L~3~
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180479 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/48.	7214897.cif
110989	2014-04-20	cif/ Adding structures of 7214895, 7214896, 7214897, 7214898, 7214899 via cif-deposit CGI script.	7214897.cif