Crystallography Open Database

Information card for entry 7039650

Preview

Coordinates	7039650.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H88 Cl13 Fe3 N8 Se4
Calculated formula	C60 H88 Cl13 Fe3 N8 Se4
Title of publication	Transition metal mediated formation of dicationic diselenides stabilised by N-heterocyclic carbenes: designed synthesis.
Authors of publication	Yadav, Sangeeta; Manjare, Sudesh T.; Singh, Harkesh B.; Butcher, Ray J.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2016
Journal volume	45
Journal issue	30
Pages of publication	12015 - 12027
a	29.6082 ± 0.0004 Å
b	14.9144 ± 0.0002 Å
c	18.6317 ± 0.0003 Å
α	90°
β	91.9814 ± 0.0013°
γ	90°
Cell volume	8222.6 ± 0.2 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	6
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	0.1124
Residual factor for significantly intense reflections	0.0542
Weighted residual factors for significantly intense reflections	0.0878
Weighted residual factors for all reflections included in the refinement	0.1052
Goodness-of-fit parameter for all reflections included in the refinement	1.045
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
185329 (current)	2016-08-07	cif/ Updating files of 7039650, 7039651, 7039652, 7039653, 7039654, 7039655 Original log message: Adding full bibliography for 7039650--7039655.cif.	7039650.cif
183897	2016-06-24	cif/ Adding structures of 7039650, 7039651, 7039652, 7039653, 7039654, 7039655 via cif-deposit CGI script.	7039650.cif