Crystallography Open Database

Information card for entry 7714207

Preview

Coordinates	7714207.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H24 Cl3 Co F6 N4 O7 S2
Calculated formula	C10 H24 Cl3 Co F6 N4 O7 S2
SMILES	[Co]12(Cl)([OH2])([NH](CCCl)CC[NH2]1)[NH](CC[NH2]2)CCCl.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F
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	10.2797 ± 0.0002 Å
b	19.2548 ± 0.0004 Å
c	12.9988 ± 0.0003 Å
α	90°
β	109.284 ± 0.002°
γ	90°
Cell volume	2428.54 ± 0.09 Å³
Cell temperature	120 ± 0.1 K
Ambient diffraction temperature	120.15 K
Number of distinct elements	8
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0409
Residual factor for significantly intense reflections	0.0336
Weighted residual factors for significantly intense reflections	0.0811
Weighted residual factors for all reflections included in the refinement	0.0862
Goodness-of-fit parameter for all reflections included in the refinement	1.018
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.	7714207.cif