Crystallography Open Database

Information card for entry 4103813

Preview

Coordinates	4103813.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H50 Cu3 I3 N8 O2
Calculated formula	C20 H50 Cu3 I3 N8 O2
SMILES	C(=[N]1CCC[N](C)([Cu]21[OH][Cu]1([N](=C(N(C)C)N(C)C)CCC[N]1(C)C)[OH]2)C)(N(C)C)N(C)C.I[Cu]([I-])[I-]
Title of publication	Phenolate Hydroxylation in a Bis(μ-oxo)dicopper(III) Complex: Lessons from the Guanidine/Amine Series
Authors of publication	Sonja Herres-Pawlis; Pratik Verma; Roxana Haase; Peng Kang; Christopher T. Lyons; Erik C. Wasinger; Ulrich Flörke; Gerald Henkel; T. Daniel P. Stack
Journal of publication	Journal of the American Chemical Society
Year of publication	2009
Journal volume	131
Pages of publication	1154 - 1169
a	19.4392 ± 0.0012 Å
b	11.2206 ± 0.0007 Å
c	15.288 ± 0.0009 Å
α	90°
β	93.181 ± 0.001°
γ	90°
Cell volume	3329.5 ± 0.4 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	6
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	0.0479
Residual factor for significantly intense reflections	0.0381
Weighted residual factors for significantly intense reflections	0.0905
Weighted residual factors for all reflections included in the refinement	0.0941
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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
178784 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/38.	4103813.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4103813.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4103813.cif
28288	2011-10-24	../uploads/cif-deposit/cod/cif Adding structures of 4103813 via cif-deposit CGI script.	4103813.cif