Crystallography Open Database

Information card for entry 7019192

7019191 << 7019192 >> 7019193

Preview

Coordinates	7019192.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	CuOTf
Formula	C26 H22 Cu F6 N2 O9 S2
Calculated formula	C26 H22 Cu F6 N2 O9 S2
SMILES	c1cc(c2c3c4c(cc2)c(cc[n]4[Cu]([n]13)([OH2])([OH2])[OH2])c1ccccc1)c1ccccc1.C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-]
Title of publication	Copper-catalyzed oxidation of azolines to azoles.
Authors of publication	Dawsey, Anna C.; Li, Vincent; Hamilton, Kimberly C.; Wang, Jianmei; Williams, Travis J.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2012
Journal volume	41
Journal issue	26
Pages of publication	7994 - 8002
a	8.562 ± 0.0012 Å
b	26.689 ± 0.004 Å
c	26.774 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	6118.2 ± 1.6 Å³
Cell temperature	148 ± 2 K
Ambient diffraction temperature	148 ± 2 K
Number of distinct elements	7
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1327
Residual factor for significantly intense reflections	0.0588
Weighted residual factors for significantly intense reflections	0.121
Weighted residual factors for all reflections included in the refinement	0.1452
Goodness-of-fit parameter for all reflections included in the refinement	1.01
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
179895 (current)	2016-03-25	cif/7/01/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/01/91.	7019192.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7019192.cif
62800	2012-07-09	cif/ Adding structures of 7019192, 7019193 via cif-deposit CGI script.	7019192.cif