Crystallography Open Database

Information card for entry 4334514

Preview

Coordinates	4334514.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H60 Ce N8
Calculated formula	C52 H60 Ce N8
SMILES	c12cc(c(cc1[N]1=C(C=C(N3c4cc(c(cc4[N]4=C(C=C(N2[Ce]256134N1c3cc(c(cc3[N]2=C(C=C(N5c2cc(c(cc2[N]6=C(C=C1C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C
Title of publication	Single Crystal to Single Crystal Transformation and Hydrogen-Atom Transfer upon Oxidation of a Cerium Coordination Compound
Authors of publication	Ursula J. Williams; Brian D. Mahoney; Andrew J. Lewis; Patrick T. DeGregorio; Patrick J. Carroll; Eric J. Schelter
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	4142 - 4144
a	18.524 ± 0.004 Å
b	18.559 ± 0.003 Å
c	16.309 ± 0.003 Å
α	90°
β	94.435 ± 0.009°
γ	90°
Cell volume	5590 ± 1.8 Å³
Cell temperature	143 ± 1 K
Ambient diffraction temperature	143 ± 1 K
Number of distinct elements	4
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	0.0249
Residual factor for significantly intense reflections	0.0233
Weighted residual factors for significantly intense reflections	0.0728
Weighted residual factors for all reflections included in the refinement	0.0748
Goodness-of-fit parameter for all reflections included in the refinement	1.241
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
179448 (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 4/33/45.	4334514.cif
100342	2014-02-04	cif/ Adding structures of 4334514 via cif-deposit CGI script.	4334514.cif