Crystallography Open Database

Information card for entry 7714213

Preview

Coordinates	7714213.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H24 Cl3 Co N4 O2
Calculated formula	C8 H24 Cl3 Co N4 O2
SMILES	[Co]12(Cl)(Cl)([NH](CC[NH2]1)CCO)[NH2]CC[NH]2CCO.[Cl-]
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	11.521 ± 0.0007 Å
b	10.6094 ± 0.0006 Å
c	12.7807 ± 0.0008 Å
α	90°
β	98.647 ± 0.006°
γ	90°
Cell volume	1544.44 ± 0.16 Å³
Cell temperature	120.01 ± 0.1 K
Ambient diffraction temperature	120.01 ± 0.1 K
Number of distinct elements	6
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	0.06
Residual factor for significantly intense reflections	0.0426
Weighted residual factors for significantly intense reflections	0.0975
Weighted residual factors for all reflections included in the refinement	0.1081
Goodness-of-fit parameter for all reflections included in the refinement	1.022
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.	7714213.cif