Crystallography Open Database

Information card for entry 7714209

Preview

Coordinates	7714209.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H26 Cl3 Co N4 O3
Calculated formula	C8 H26 Cl3 Co N4 O3
SMILES	[Co]12(Cl)(Cl)([NH2]CC[NH]2CCO)[NH](CCO)CC[NH2]1.[Cl-].O
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	9.7046 ± 0.0005 Å
b	10.3901 ± 0.0005 Å
c	10.4141 ± 0.0006 Å
α	62.18 ± 0.005°
β	63.266 ± 0.005°
γ	88.467 ± 0.004°
Cell volume	806.81 ± 0.1 Å³
Cell temperature	120.01 ± 0.1 K
Ambient diffraction temperature	120.01 ± 0.1 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0394
Residual factor for significantly intense reflections	0.0365
Weighted residual factors for significantly intense reflections	0.1009
Weighted residual factors for all reflections included in the refinement	0.1034
Goodness-of-fit parameter for all reflections included in the refinement	1.091
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.	7714209.cif