Crystallography Open Database

Information card for entry 7232524

Preview

Coordinates	7232524.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H14 Br2 F4 N6 O2 Zn
Calculated formula	C22 H14 Br2 F4 N6 O2 Zn
Title of publication	Lone pair⋯π interaction versus σ-hole appearance in metal-bonded halogens
Authors of publication	Khavasi, Hamid Reza; Rahimi, Narjes
Journal of publication	CrystEngComm
Year of publication	2019
Journal volume	21
Journal issue	18
Pages of publication	2929
a	13.6221 ± 0.0018 Å
b	5.507 ± 0.001 Å
c	16.919 ± 0.002 Å
α	90°
β	100.303 ± 0.011°
γ	90°
Cell volume	1248.7 ± 0.3 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	7
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.071
Residual factor for significantly intense reflections	0.0615
Weighted residual factors for significantly intense reflections	0.1342
Weighted residual factors for all reflections included in the refinement	0.1512
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
223686 (current)	2019-11-07	cif/ Updating files of 7232524, 7232525, 7232526 Original log message: Adding full bibliography for 7232524--7232526.cif.	7232524.cif
214279	2019-03-22	cif/ Adding structures of 7232524, 7232525, 7232526 via cif-deposit CGI script.	7232524.cif