Crystallography Open Database

Information card for entry 7057349

Preview

Coordinates	7057349.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H11 F4 I2 N
Calculated formula	C14 H11 F4 I2 N
Title of publication	Comparison of isomericmeta- andpara-diiodotetrafluorobenzene as halogen bond donors in crystal engineering
Authors of publication	Bedeković, Nikola; Stilinović, Vladimir; Friščić, Tomislav; Cinčić, Dominik
Journal of publication	New Journal of Chemistry
Year of publication	2018
Journal volume	42
Journal issue	13
Pages of publication	10584
a	7.449 Å
b	17.971 ± 0.003 Å
c	12.047 ± 0.0015 Å
α	90 ± 0.007°
β	93.77 ± 0.02°
γ	90 ± 0.004°
Cell volume	1609.2 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0576
Residual factor for significantly intense reflections	0.0477
Weighted residual factors for significantly intense reflections	0.1202
Weighted residual factors for all reflections included in the refinement	0.1252
Goodness-of-fit parameter for all reflections included in the refinement	1.01
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
230389 (current)	2019-11-17	cif/ Updating files of 7057346, 7057347, 7057348, 7057349, 7057350, 7057351, 7057352, 7057353, 7057354, 7057355, 7057356, 7057357, 7057358, 7057359, 7057360, 7057361, 7057362, 7057363, 7057364, 7057365 Original log message: Adding full bibliography for 7057346--7057365.cif.	7057349.cif
207502	2018-04-27	cif/ Adding structures of 7057346, 7057347, 7057348, 7057349, 7057350, 7057351, 7057352, 7057353, 7057354, 7057355, 7057356, 7057357, 7057358, 7057359, 7057360, 7057361, 7057362, 7057363, 7057364, 7057365 via cif-deposit CGI script.	7057349.cif