Crystallography Open Database

Information card for entry 7230109

Preview

Coordinates	7230109.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6 H6 Au Br2 Cu N4
Calculated formula	C6 H6 Au Br2 Cu N4
Title of publication	Probing halogen⋯halogen interactions via thermal expansion analysis
Authors of publication	Ovens, Jeffrey S.; Leznoff, Daniel B.
Journal of publication	CrystEngComm
Year of publication	2018
Journal volume	20
Journal issue	13
Pages of publication	1769
a	15.5179 ± 0.0011 Å
b	5.9393 ± 0.0004 Å
c	14.8526 ± 0.001 Å
α	90°
β	112.769 ± 0.001°
γ	90°
Cell volume	1262.22 ± 0.15 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
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	0.0202
Residual factor for significantly intense reflections	0.0158
Weighted residual factors for significantly intense reflections	0.0352
Weighted residual factors for all reflections included in the refinement	0.0363
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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
229056 (current)	2019-11-17	cif/ Updating files of 7230108, 7230109, 7230110 Original log message: Adding full bibliography for 7230108--7230110.cif.	7230109.cif
211179	2018-09-26	cif/ Removing the _chemical_formula_sum data item from 427 entries since the values consisted only of white spaces.	7230109.cif
206352	2018-02-10	cif/ Adding structures of 7230108, 7230109, 7230110 via cif-deposit CGI script.	7230109.cif