Crystallography Open Database

Information card for entry 7112115

Preview

Coordinates	7112115.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H27 Ce F15 N3 Si3
Calculated formula	C27 H27 Ce F15 N3 Si3
SMILES	[Ce]123(N([Si](C)(C)C)c4c(c(c(c(c4F)F)F)F)[F]1)(N([Si](C)(C)C)c1c(c(c(c(c1F)F)F)F)[F]2)N([Si](C)(C)C)c1c(c(c(c(c1F)F)F)F)[F]3
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	10.1537 ± 0.0008 Å
b	10.8288 ± 0.0008 Å
c	16.3322 ± 0.0013 Å
α	95.387 ± 0.003°
β	107.295 ± 0.003°
γ	94.714 ± 0.003°
Cell volume	1695.5 ± 0.2 Å³
Cell temperature	100 ± 1 K
Ambient diffraction temperature	100 ± 1 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0325
Residual factor for significantly intense reflections	0.029
Weighted residual factors for significantly intense reflections	0.0742
Weighted residual factors for all reflections included in the refinement	0.0752
Goodness-of-fit parameter for all reflections included in the refinement	1.126
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
301857 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7112115.cif
180235	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.	7112115.cif
105897	2014-03-14	cif/ Adding structures of 7112115, 7112116, 7112117, 7112118, 7112119 via cif-deposit CGI script.	7112115.cif