Crystallography Open Database

Information card for entry 7209817

7209816 << 7209817 >> 7209818

Preview

Coordinates	7209817.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20.8 H18 Br2 O4.9
Calculated formula	C20.8 H18 Br2 O4.9
Title of publication	4-Bromo-trans-cinnamic acid: structural characterisation and crystallographic investigation into the solid state [2 + 2] cycloaddition reaction and temperature induced phase transition
Authors of publication	Yates, Jane L. R.; Sparkes, Hazel A.
Journal of publication	CrystEngComm
Year of publication	2013
Journal volume	15
Journal issue	18
Pages of publication	3547
a	11.318 ± 0.0004 Å
b	11.3592 ± 0.0004 Å
c	16.8666 ± 0.0006 Å
α	98.753 ± 0.003°
β	102.761 ± 0.003°
γ	103.029 ± 0.003°
Cell volume	2013.34 ± 0.13 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 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	0.0629
Residual factor for significantly intense reflections	0.0459
Weighted residual factors for significantly intense reflections	0.1095
Weighted residual factors for all reflections included in the refinement	0.1198
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7209817.cif
86104	2013-05-09	cif/ Adding structures of 7209814, 7209815, 7209816, 7209817 via cif-deposit CGI script.	7209817.cif