Crystallography Open Database

Information card for entry 7201775

7201774 << 7201775 >> 7201776

Preview

Coordinates	7201775.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H7 F3 O2
Calculated formula	C10 H7 F3 O2
Title of publication	Trans-4-(trifluoromethyl) cinnamic acid: Structural characterisation and crystallographic investigation into the temperature induced phase transition
Authors of publication	Howard, Judith A. K.; Sparkes, Hazel A.
Journal of publication	CrystEngComm
Year of publication	2008
Journal volume	10
Journal issue	5
Pages of publication	502
a	27.558 ± 0.011 Å
b	7.783 ± 0.004 Å
c	16.868 ± 0.006 Å
α	95.689 ± 0.014°
β	94.632 ± 0.019°
γ	94.56 ± 0.02°
Cell volume	3574 ± 3 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	0.1145
Residual factor for significantly intense reflections	0.059
Weighted residual factors for significantly intense reflections	0.1466
Weighted residual factors for all reflections included in the refinement	0.1749
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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
180348 (current)	2016-03-26	cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/17.	7201775.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7201775.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7201775.cif
1173	2010-05-16	cif/7/: adding data from Dalton-Trans-2008, New-J-Chem-2008, Org-Biomol-Chem-2008 and RSC-2008 processing.	7201775.cif