Crystallography Open Database

Information card for entry 4344460

Preview

Coordinates	4344460.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H21 Ce I3 N7
Calculated formula	C14 H21 Ce I3 N7
SMILES	[Ce](I)(I)(I)([N]#CC)([N]#CC)([N]#CC)([N]#CC)[N]#CC.N#CC.C(#N)C
Title of publication	Early-Lanthanide(III) Acetonitrile-Solvento Adducts with Iodide and Noncoordinating Anions.
Authors of publication	Brown, Jessie L.; Davis, Benjamin L.; Scott, Brian L.; Gaunt, Andrew J.
Journal of publication	Inorganic chemistry
Year of publication	2015
Journal volume	54
Journal issue	24
Pages of publication	11958 - 11968
a	9.1581 ± 0.0007 Å
b	12.9344 ± 0.001 Å
c	22.1512 ± 0.0016 Å
α	90°
β	90°
γ	90°
Cell volume	2623.9 ± 0.3 Å³
Cell temperature	100 ± 1 K
Ambient diffraction temperature	100 ± 1 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0308
Residual factor for significantly intense reflections	0.0286
Weighted residual factors for significantly intense reflections	0.0842
Weighted residual factors for all reflections included in the refinement	0.0919
Goodness-of-fit parameter for all reflections included in the refinement	1.351
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
173570 (current)	2016-01-06	cif/ Updating files of 4344459, 4344460, 4344461, 4344462, 4344463, 4344464, 4344465 Original log message: Adding full bibliography for 4344459--4344465.cif.	4344460.cif
170544	2015-11-26	cif/ Adding structures of 4344459, 4344460, 4344461, 4344462, 4344463, 4344464, 4344465 via cif-deposit CGI script.	4344460.cif