Crystallography Open Database

Information card for entry 4335501

Preview

Coordinates	4335501.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45 H12 Ce F30 N3
Calculated formula	C45 H12 Ce F30 N3
SMILES	[Ce]123([F]c4c(N1c1c(F)c(F)c(F)c(F)c1F)c(F)c(F)c(F)c4F)([F]c1c(N2c2c(F)c(F)c(F)c(F)c2F)c(F)c(F)c(F)c1F)[F]c1c(N3c2c(F)c(F)c(F)c(F)c2F)c(F)c(F)c(F)c1F.c1(cc(cc(c1)C)C)C
Title of publication	Electrophilic Ln(III) Cations Protected by C-F →Ln Interactions and Their Coordination Chemistry with Weak σ- and π-Donors
Authors of publication	Haolin Yin; Andrew J. Lewis; Patrick Carroll; Eric J. Schelter
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	8234 - 8243
a	10.5284 ± 0.0014 Å
b	21.974 ± 0.003 Å
c	22.152 ± 0.003 Å
α	73.699 ± 0.006°
β	84.583 ± 0.006°
γ	88.439 ± 0.007°
Cell volume	4896.9 ± 1.2 Å³
Cell temperature	143 ± 1 K
Ambient diffraction temperature	143 ± 1 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0683
Residual factor for significantly intense reflections	0.054
Weighted residual factors for significantly intense reflections	0.1333
Weighted residual factors for all reflections included in the refinement	0.138
Goodness-of-fit parameter for all reflections included in the refinement	1.089
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
179458 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/55.	4335501.cif
169182	2015-10-18	cif/4: Fixing Z values and formulae	4335501.cif
101432	2014-02-13	cif/ Adding structures of 4335501 via cif-deposit CGI script.	4335501.cif