Crystallography Open Database

Information card for entry 1505980

Preview

Coordinates	1505980.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	BisimidazoleCupperpyridineperchlorate
Formula	C37 H42 Cl2 Cu N6 O12
Calculated formula	C37 H40 Cl2 Cu N6 O12
SMILES	[Cu]12([n]3c(c4[n]2c(c2ccc(OC)cc2)c(n4C)C)cccc3c2[n]1c(c1ccc(OC)cc1)c(n2C)C)[n]1ccccc1.Cl(=O)(=O)(=O)[O-].O=C(C)C.Cl(=O)(=O)(=O)[O-].O
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	10.84 ± 0.003 Å
b	33.593 ± 0.009 Å
c	10.848 ± 0.003 Å
α	90°
β	93.378 ± 0.005°
γ	90°
Cell volume	3943.4 ± 1.9 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1399
Residual factor for significantly intense reflections	0.0529
Weighted residual factors for significantly intense reflections	0.1146
Weighted residual factors for all reflections included in the refinement	0.148
Goodness-of-fit parameter for all reflections included in the refinement	1.002
Diffraction radiation probe	x-ray
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
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.	1505980.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1505980.cif
47899	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1505977, 1505978, 1505979, 1505980 via cif-deposit CGI script.	1505980.cif