Crystallography Open Database

Information card for entry 7714469

Preview

Coordinates	7714469.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H29 Co N7 S2
Calculated formula	C19 H29 Co N7 S2
SMILES	[Co]1234([NH]5CCC[N]64CC[N]3(CC6)CCC[NH]2Cc2[n]1c(ccc2)C5)N=C=S.[S-]C#N
Title of publication	Trigonal prismatic coordination geometry imparted by a macrocyclic ligand: an approach to large axial magnetic anisotropy for Co(II)
Authors of publication	Zahradníková, Eva; Sutter, Jean-Pascal; Halaš, Petr; Drahoš, Bohuslav
Journal of publication	Dalton Transactions
Year of publication	2023
a	17.2598 ± 0.0004 Å
b	8.0117 ± 0.0001 Å
c	17.7444 ± 0.0004 Å
α	90°
β	111.562 ± 0.002°
γ	90°
Cell volume	2281.99 ± 0.09 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
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	0.0604
Residual factor for significantly intense reflections	0.0529
Weighted residual factors for significantly intense reflections	0.1333
Weighted residual factors for all reflections included in the refinement	0.1433
Goodness-of-fit parameter for all reflections included in the refinement	1.054
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
287631 (current)	2023-11-16	cif/ Adding structures of 7714468, 7714469, 7714470, 7714471, 7714472, 7714473, 7714474 via cif-deposit CGI script.	7714469.cif