Crystallography Open Database

Information card for entry 2227250

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Structure parameters

Chemical name	Bis({tris[2-(3,5-di-<i>tert</i>-butyl-2- oxidobenzylideneamino)ethyl]amine}cerium(III)) diethyl ether solvate
Formula	C58 H80 Ce N4 O3.5
Calculated formula	C53 H80 Ce N4 O3.5
SMILES	C1C[N]2=Cc3c(O[Ce]4562[N](CCN1CC[N]4=Cc1c(O6)c(cc(c1)C(C)(C)C)C(C)(C)C)=Cc1c(O5)c(cc(c1)C(C)(C)C)C(C)(C)C)c(cc(c3)C(C)(C)C)C(C)(C)C.O(CC)CC
Title of publication	Bis({tris[2-(3,5-di-<i>tert</i>-butyl-2-oxidobenzylideneamino)ethyl]amine}cerium(III)) diethyl ether solvate
Authors of publication	Dröse, Peter; Hrib, Cristian G.; Edelmann, Frank T.
Journal of publication	Acta Crystallographica Section E
Year of publication	2010
Journal volume	66
Journal issue	11
Pages of publication	m1386
a	27.84 ± 0.006 Å
b	16.345 ± 0.003 Å
c	24.849 ± 0.005 Å
α	90°
β	111.39 ± 0.03°
γ	90°
Cell volume	10529 ± 4 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	5
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	0.0699
Residual factor for significantly intense reflections	0.0423
Weighted residual factors for significantly intense reflections	0.0789
Weighted residual factors for all reflections included in the refinement	0.0868
Goodness-of-fit parameter for all reflections included in the refinement	1.051
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
197043 (current)	2017-05-30	cif/2 Fixing some Z values and formulae	2227250.cif 2227250.hkl
181193	2016-04-03	hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/72.	2227250.cif 2227250.hkl
176789	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22.	2227250.cif 2227250.hkl
120072	2014-07-11	Adding DOIs to range 2 structures.	2227250.cif 2227250.hkl
88064	2013-08-29	Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet.	2227250.cif 2227250.hkl
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2227250.cif 2227250.hkl
5269	2010-12-22	hkl/ Adding Fobs data for the recent IUCr-published structres.	2227250.cif 2227250.hkl
4287	2010-12-17	../uploads/cif-deposit/cod/cif Adding structures of 2227250 via cif-deposit CGI script.	2227250.cif