Crystallography Open Database

Information card for entry 7714210

Preview

Coordinates	7714210.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H22 Cl4 Co N4 O3 Zn2
Calculated formula	C8 H22 Cl4 Co N4 O3 Zn2
SMILES	[Zn]1(Cl)(Cl)[O]2[Co]345([O]([Zn](Cl)(Cl)O1)CC[NH]3CC[NH2]5)[NH](CC[NH2]4)CC2
Title of publication	Synthesis of Nitrogen Mustards on Cobalt(III)
Authors of publication	Kariyawasam, Rasika Janadari; Zibaseresht, Ramin; Polson, Matthew Ian James; Houlihan, Joanna C.C.; Wikaira, Jan L.; Hartshorn, Richard M.
Journal of publication	Dalton Transactions
Year of publication	2023
a	25.8579 ± 0.0007 Å
b	11.1659 ± 0.0003 Å
c	13.2095 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	3813.94 ± 0.17 Å³
Cell temperature	120 ± 0.1 K
Ambient diffraction temperature	120 ± 0.1 K
Number of distinct elements	7
Space group number	41
Hermann-Mauguin space group symbol	A e a 2
Hall space group symbol	A 2 -2ab
Residual factor for all reflections	0.0344
Residual factor for significantly intense reflections	0.0341
Weighted residual factors for significantly intense reflections	0.0883
Weighted residual factors for all reflections included in the refinement	0.0886
Goodness-of-fit parameter for all reflections included in the refinement	1.048
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
286946 (current)	2023-10-13	cif/ Adding structures of 7714205, 7714206, 7714207, 7714208, 7714209, 7714210, 7714211, 7714212, 7714213, 7714214 via cif-deposit CGI script.	7714210.cif