Crystallography Open Database

Information card for entry 7055644

Preview

Coordinates	7055644.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H33 Cl6 N6 Sc
Calculated formula	C18 H33 Cl6 N6 Sc
SMILES	c1n(cc[n+]1C)CC.c1n(cc[n+]1C)CC.c1n(cc[n+]1C)CC.Cl[Sc](Cl)(Cl)([Cl-])([Cl-])[Cl-]
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	19.4113 ± 0.0017 Å
b	13.0587 ± 0.0012 Å
c	11.0459 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	2800 ± 0.4 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.029
Residual factor for significantly intense reflections	0.0257
Weighted residual factors for significantly intense reflections	0.0626
Weighted residual factors for all reflections included in the refinement	0.0642
Goodness-of-fit parameter for all reflections included in the refinement	1.023
Diffraction radiation wavelength	0.71073 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.	7055644.cif
183812	2016-06-21	cif/ Adding structures of 7055644, 7055645, 7055646, 7055647, 7055648, 7055649, 7055650, 7055651 via cif-deposit CGI script.	7055644.cif