Crystallography Open Database

Information card for entry 7039651

Preview

Coordinates	7039651.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H36 Cl5 Fe N4 Se2
Calculated formula	C26 H36 Cl5 Fe N4 Se2
SMILES	[Se]([Se]c1n(c2ccccc2[n+]1C(C)C)C(C)C)c1n(c2ccccc2[n+]1C(C)C)C(C)C.[Fe](Cl)(Cl)(Cl)[Cl-].[Cl-]
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	12.29 ± 0.0005 Å
b	9.485 ± 0.0004 Å
c	28.4945 ± 0.0011 Å
α	90°
β	93.909 ± 0.004°
γ	90°
Cell volume	3313.9 ± 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	0.0573
Residual factor for significantly intense reflections	0.0486
Weighted residual factors for significantly intense reflections	0.1309
Weighted residual factors for all reflections included in the refinement	0.1365
Goodness-of-fit parameter for all reflections included in the refinement	1.044
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
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.	7039651.cif
183897	2016-06-24	cif/ Adding structures of 7039650, 7039651, 7039652, 7039653, 7039654, 7039655 via cif-deposit CGI script.	7039651.cif