Crystallography Open Database

Information card for entry 2240642

Preview

Structure parameters

Chemical name	(<i>E</i>)-1-(4-<i>tert</i>-Butylphenyl)-2-(4-iodophenyl)ethene
Formula	C18 H19 I
Calculated formula	C18 H19 I
SMILES	Ic1ccc(cc1)/C=C/c1ccc(cc1)C(C)(C)C
Title of publication	Crystal structure of (<i>E</i>)-1-(4-<i>tert</i>-butylphenyl)-2-(4-iodophenyl)ethene
Authors of publication	Chen, Zhiwei; Moxey, Graeme J.
Journal of publication	Acta Crystallographica Section E
Year of publication	2015
Journal volume	71
Journal issue	5
Pages of publication	o309 - o310
a	32.5385 ± 0.0009 Å
b	6.10513 ± 0.00015 Å
c	15.8615 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	3150.92 ± 0.13 Å³
Cell temperature	150.01 ± 0.1 K
Ambient diffraction temperature	150 ± 1 K
Number of distinct elements	3
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0526
Residual factor for significantly intense reflections	0.0495
Weighted residual factors for significantly intense reflections	0.1298
Weighted residual factors for all reflections included in the refinement	0.1326
Goodness-of-fit parameter for all reflections included in the refinement	1.037
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
181906 (current)	2016-04-06	hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/06	2240642.cif 2240642.hkl
136432	2015-05-13	cif/ hkl/ Adding structures of 2240642 via cif-deposit CGI script.	2240642.cif 2240642.hkl