Crystallography Open Database

Information card for entry 7054815

Preview

Coordinates	7054815.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H18 F4 I N O
Calculated formula	C11 H18 F4 I N O
Title of publication	Exploring the halogen bond specific solvent effects in halogenated solvent systems by ESR probe
Authors of publication	Pang, Xue; Jin, Wei Jun
Journal of publication	New J. Chem.
Year of publication	2015
Journal volume	39
Journal issue	7
Pages of publication	5477
a	5.7245 ± 0.0008 Å
b	11.1337 ± 0.0017 Å
c	12.3817 ± 0.0019 Å
α	66.474 ± 0.002°
β	87.523 ± 0.002°
γ	89.655 ± 0.002°
Cell volume	722.82 ± 0.19 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0206
Residual factor for significantly intense reflections	0.0197
Weighted residual factors for significantly intense reflections	0.0469
Weighted residual factors for all reflections included in the refinement	0.0475
Goodness-of-fit parameter for all reflections included in the refinement	1.059
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
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	7054815.cif
143731	2015-07-11	cif/ Updating files of 7054815 Original log message: Adding full bibliography for 7054815.cif.	7054815.cif
135961	2015-05-09	cif/ Adding structures of 7054815 via cif-deposit CGI script.	7054815.cif