Crystallography Open Database

Information card for entry 7112118

Preview

Coordinates	7112118.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45 H51 Ce F15 N5 Si3
Calculated formula	C45 H51 Ce F15 N5 Si3
SMILES	[Ce]12(N([Si](C)(C)C)c3c(c(c(c(c3F)F)F)F)[F]2)(N([Si](C)(C)C)c2c(c(c(c(c2F)F)F)F)F)(N([Si](C)(C)C)c2c(c(c(c(c2F)F)F)F)F)[n]2ccc(cc2c2[n]1ccc(c2)C(C)(C)C)C(C)(C)C
Title of publication	k^2^-Coordination of 18-crown-6 to Ce(III) cations: solution dynamics and reactivity
Authors of publication	Haolin Yin; Jerome R. Robinson; Patrick J. Carroll; Patrick J. Walsh; Eric J. Schelter
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	3470
a	30.08 ± 0.003 Å
b	13.5848 ± 0.0012 Å
c	26.176 ± 0.002 Å
α	90°
β	105.338 ± 0.005°
γ	90°
Cell volume	10315.3 ± 1.6 Å³
Cell temperature	100 ± 1 K
Ambient diffraction temperature	100 ± 1 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1135
Residual factor for significantly intense reflections	0.0867
Weighted residual factors for significantly intense reflections	0.2147
Weighted residual factors for all reflections included in the refinement	0.2302
Goodness-of-fit parameter for all reflections included in the refinement	0.971
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
180235 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/21.	7112118.cif
105897	2014-03-14	cif/ Adding structures of 7112115, 7112116, 7112117, 7112118, 7112119 via cif-deposit CGI script.	7112118.cif