Crystallography Open Database

Information card for entry 7714211

Preview

Coordinates	7714211.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H25 Cl3 Co F6 N5 O6 S2
Calculated formula	C12 H25 Cl3 Co F6 N5 O6 S2
SMILES	[Co]12(Cl)([N]#CC)([NH](CCCl)CC[NH2]1)[NH2]CC[NH]2CCCl.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	15.5162 ± 0.0003 Å
b	10.8096 ± 0.0002 Å
c	16.194 ± 0.0003 Å
α	90°
β	111.555 ± 0.002°
γ	90°
Cell volume	2526.17 ± 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	0.0512
Residual factor for significantly intense reflections	0.0487
Weighted residual factors for significantly intense reflections	0.1302
Weighted residual factors for all reflections included in the refinement	0.1329
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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.	7714211.cif