Crystallography Open Database

Information card for entry 2241586

Preview

Coordinates	2241586.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	(2<i>E</i>)-3-(2-Bromophenyl)-2-phenylprop-2-enoic acid
Formula	C15 H11 Br O2
Calculated formula	C15 H11 Br O2
SMILES	c1(ccccc1/C=C(/C(=O)O)c1ccccc1)Br
Title of publication	Investigations of new potential photo-acid generators: crystal structures of 2-[(<i>E</i>)-2-phenylethenyl]phenol (orthorhombic polymorph) and (2<i>E</i>)-3-(2-bromophenyl)-2-phenylprop-2-enoic acid
Authors of publication	Harrison, William T. A.; Plater, M. John; Yin, Lee J.
Journal of publication	Acta Crystallographica Section E
Year of publication	2016
Journal volume	72
Journal issue	3
Pages of publication	407 - 411
a	13.89 ± 0.001 Å
b	10.9048 ± 0.0008 Å
c	17.8121 ± 0.001 Å
α	90°
β	106.064 ± 0.001°
γ	90°
Cell volume	2592.6 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0289
Residual factor for significantly intense reflections	0.0245
Weighted residual factors for significantly intense reflections	0.0615
Weighted residual factors for all reflections included in the refinement	0.0634
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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
176881 (current)	2016-02-25	cif/ Adding structures of 2241585, 2241586 via cif-deposit CGI script.	2241586.cif