Crystallography Open Database

Information card for entry 7055645

Preview

Coordinates	7055645.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H33 Cl6 N6 Y
Calculated formula	C18 H33 Cl6 N6 Y
SMILES	n1(c[n+](cc1)C)CC.[Y](Cl)(Cl)(Cl)([Cl-])([Cl-])[Cl-].n1(c[n+](cc1)C)CC.n1(c[n+](cc1)C)CC
Title of publication	Hexahalometallate salts of trivalent scandium, yttrium and lanthanum: cation‒anion association in the solid state and in solution
Authors of publication	Champion, Martin J. D.; Levason, William; Pugh, David; Reid, Gillian
Journal of publication	New J. Chem.
Year of publication	2016
Journal volume	40
Journal issue	8
Pages of publication	7181
a	19.58 ± 0.002 Å
b	13.0359 ± 0.0015 Å
c	11.1656 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	2849.9 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0429
Residual factor for significantly intense reflections	0.0282
Weighted residual factors for significantly intense reflections	0.0454
Weighted residual factors for all reflections included in the refinement	0.0479
Goodness-of-fit parameter for all reflections included in the refinement	0.797
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
185601 (current)	2016-08-07	cif/ Updating files of 7055644, 7055645, 7055646, 7055647, 7055648, 7055649, 7055650, 7055651 Original log message: Adding full bibliography for 7055644--7055651.cif.	7055645.cif
183812	2016-06-21	cif/ Adding structures of 7055644, 7055645, 7055646, 7055647, 7055648, 7055649, 7055650, 7055651 via cif-deposit CGI script.	7055645.cif