Crystallography Open Database

Information card for entry 7053936

Preview

Coordinates	7053936.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Cl-ea, 262 K
Chemical name	2,4,6-triethyl-1,3,5-tris(4-chlorophenoxy)methylbenzene, ethyl acetate
Formula	C37 H41 Cl3 O5
Calculated formula	C33 H33 Cl3 O3
Title of publication	The effect of temperature on interhalogen interactions in a series of isostructural organic systems
Authors of publication	Saraswatula, Viswanadha G.; Saha, Binoy K.
Journal of publication	New Journal of Chemistry
Year of publication	2014
Journal volume	38
Journal issue	3
Pages of publication	897
a	9.7104 ± 0.0004 Å
b	13.4378 ± 0.0009 Å
c	14.6582 ± 0.0012 Å
α	111.156 ± 0.007°
β	92.048 ± 0.005°
γ	89.974 ± 0.004°
Cell volume	1782.5 ± 0.2 Å³
Cell temperature	262 ± 2 K
Ambient diffraction temperature	262 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1544
Residual factor for significantly intense reflections	0.1114
Weighted residual factors for significantly intense reflections	0.3405
Weighted residual factors for all reflections included in the refinement	0.3675
Goodness-of-fit parameter for all reflections included in the refinement	1.075
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
180093 (current)	2016-03-26	cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/39.	7053936.cif
105645	2014-03-12	cif/ Adding structures of 7053934, 7053935, 7053936, 7053937, 7053938, 7053939, 7053940, 7053941, 7053942, 7053943, 7053944, 7053945, 7053946, 7053947, 7053948, 7053949 via cif-deposit CGI script.	7053936.cif