Crystallography Open Database

Information card for entry 1505978

Preview

Coordinates	1505978.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	bisimidazolepyridinecudimer
Formula	C70 H73 Cl2 Cu N13 O12
Calculated formula	C66 H68.5 Cl2 Cu N12.5 O12
SMILES	c1ccccc1.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.COc1ccc(cc1)c1c(C)n(c2[n]1[Cu]134([n]5c(c6ccc(cc6)OC)c(n(c5c5[n]4c(c4[n]1c(c1ccc(cc1)OC)c(n4C)C)ccc5)C)C)n1c(c4ccc(cc4)OC)c(n(c1c1[n]3c2ccc1)C)C)C.CC#N.CC#N.CC#N
Title of publication	Shape-selective fluorescent sensing ensemble using a tweezer-type metalloreceptor.
Authors of publication	Plante, Jeffrey P.; Glass, Timothy E.
Journal of publication	Organic letters
Year of publication	2006
Journal volume	8
Journal issue	10
Pages of publication	2163 - 2166
a	29.974 ± 0.005 Å
b	7.5925 ± 0.0011 Å
c	32.831 ± 0.007 Å
α	90°
β	115.893 ± 0.002°
γ	90°
Cell volume	6722 ± 2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	9
Hermann-Mauguin space group symbol	I 1 a 1
Hall space group symbol	I -2ya
Residual factor for all reflections	0.0693
Residual factor for significantly intense reflections	0.0578
Weighted residual factors for significantly intense reflections	0.1681
Weighted residual factors for all reflections included in the refinement	0.1762
Goodness-of-fit parameter for all reflections included in the refinement	1.069
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1505978.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1505978.cif
47899	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1505977, 1505978, 1505979, 1505980 via cif-deposit CGI script.	1505978.cif