Crystallography Open Database

Information card for entry 7226843

Preview

Coordinates	7226843.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H6 F2 O2
Calculated formula	C9 H6 F2 O2
SMILES	Fc1c(c(F)ccc1)/C=C/C(=O)O
Title of publication	Structural transformations in crystals induced by radiation and pressure. Part 5. The influence of pressure on the course of the photochemical reaction in crystals of 2,6-difluorocinnamic acid
Authors of publication	Galica, T.; Bąkowicz, J.; Konieczny, K.; Turowska-Tyrk, I.
Journal of publication	CrystEngComm
Year of publication	2016
Journal volume	18
Journal issue	46
Pages of publication	8871
a	3.6777 ± 0.0015 Å
b	19.13 ± 0.01 Å
c	10.443 ± 0.011 Å
α	90°
β	90.52 ± 0.05°
γ	90°
Cell volume	734.7 ± 0.9 Å³
Cell temperature	299 ± 2 K
Ambient diffraction temperature	299 ± 2 K
Cell measurement pressure	2100000 kPa
Ambient diffracton pressure	2100000 kPa
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0835
Residual factor for significantly intense reflections	0.0474
Weighted residual factors for significantly intense reflections	0.0995
Weighted residual factors for all reflections included in the refinement	0.1141
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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
190066 (current)	2017-01-09	cif/ Updating files of 7226837, 7226838, 7226839, 7226840, 7226841, 7226842, 7226843, 7226844, 7226845, 7226846, 7226847, 7226848, 7226849 Original log message: Adding full bibliography for 7226837--7226849.cif.	7226843.cif
187436	2016-10-20	cif/ Adding structures of 7226837, 7226838, 7226839, 7226840, 7226841, 7226842, 7226843, 7226844, 7226845, 7226846, 7226847, 7226848, 7226849 via cif-deposit CGI script.	7226843.cif