Crystallography Open Database

Information card for entry 7030053

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Structure parameters

Formula	C60 H96 Ce N4 O8
Calculated formula	C60 H96 Ce N4 O8
SMILES	[Ce]1234([N](c5cc(ccc5OC)C(C)(C)C)(O1)C(C)(C)C)([N](c1cc(ccc1OC)C(C)(C)C)(O2)C(C)(C)C)([N](c1cc(ccc1OC)C(C)(C)C)(O3)C(C)(C)C)[N](c1cc(ccc1OC)C(C)(C)C)(O4)C(C)(C)C
Title of publication	A homoleptic η(2) hydroxylaminato Ce(IV) complex with S4 symmetry.
Authors of publication	Dorfner, Walter L.; Carroll, Patrick J.; Schelter, Eric J.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2014
Journal volume	43
Journal issue	17
Pages of publication	6300 - 6303
a	16.9469 ± 0.0014 Å
b	16.9469 ± 0.0014 Å
c	10.784 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	3097.1 ± 0.5 Å³
Cell temperature	100 ± 1 K
Ambient diffraction temperature	100 ± 1 K
Number of distinct elements	5
Space group number	114
Hermann-Mauguin space group symbol	P -4 21 c
Hall space group symbol	P -4 2n
Residual factor for all reflections	0.0593
Residual factor for significantly intense reflections	0.0362
Weighted residual factors for significantly intense reflections	0.0889
Weighted residual factors for all reflections included in the refinement	0.1032
Goodness-of-fit parameter for all reflections included in the refinement	1.076
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
301849 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 7/03/ Each referenced PubChem compound corresponds to the full crystal structure.	7030053.cif
180006	2016-03-25	cif/7/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/03/00.	7030053.cif
111165	2014-04-20	cif/ Adding structures of 7030052, 7030053 via cif-deposit CGI script.	7030053.cif