Crystallography Open Database

Information card for entry 7231944

7231943 << 7231944 >> 7231945

Preview

Coordinates	7231944.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H12 Br Cl2 F6 N2 O3 Re
Calculated formula	C21 H12 Br Cl2 F6 N2 O3 Re
Title of publication	New rhenium-tricarbonyl complexes bearing halogen-substituted bidentate ligands: structural, computational and Hirshfeld surfaces studies
Authors of publication	Kia, Reza; Mahmoudi, Soheil; Raithby, Paul R.
Journal of publication	CrystEngComm
Year of publication	2019
Journal volume	21
Journal issue	1
Pages of publication	77
a	9.6938 ± 0.0001 Å
b	12.9012 ± 0.0002 Å
c	22.2519 ± 0.0003 Å
α	90°
β	91.119 ± 0.001°
γ	90°
Cell volume	2782.33 ± 0.06 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	8
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	0.0619
Residual factor for significantly intense reflections	0.0379
Weighted residual factors for significantly intense reflections	0.0848
Weighted residual factors for all reflections included in the refinement	0.0918
Goodness-of-fit parameter for all reflections included in the refinement	1.019
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
223521 (current)	2019-11-07	cif/ Updating files of 7231936, 7231937, 7231938, 7231939, 7231940, 7231941, 7231942, 7231943, 7231944 Original log message: Adding full bibliography for 7231936--7231944.cif.	7231944.cif
212363	2018-12-05	cif/ Adding structures of 7231936, 7231937, 7231938, 7231939, 7231940, 7231941, 7231942, 7231943, 7231944 via cif-deposit CGI script.	7231944.cif