Crystallography Open Database

Information card for entry 1505608

Preview

Coordinates	1505608.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H23 Cl2 N9 O8 Zn
Calculated formula	C28 H31 Cl2 N9 O8 Zn
SMILES	[Zn]123([n]4ccccc4C[N]2(Cc2cccc[n]12)Cc1cn(Cc2ccccc2)n[n]31)[N]#CC.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].C(#N)C.C(#N)C
Title of publication	Highly sensitive fluorescent probes for zinc ion based on triazolyl-containing tetradentate coordination motifs.
Authors of publication	Huang, Sha; Clark, Ronald J.; Zhu, Lei
Journal of publication	Organic letters
Year of publication	2007
Journal volume	9
Journal issue	24
Pages of publication	4999 - 5002
a	11.521 ± 0.0006 Å
b	13.0999 ± 0.0007 Å
c	13.39 ± 0.0007 Å
α	64.202 ± 0.001°
β	65.368 ± 0.001°
γ	82.898 ± 0.001°
Cell volume	1649.77 ± 0.15 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0561
Residual factor for significantly intense reflections	0.0526
Weighted residual factors for significantly intense reflections	0.1273
Weighted residual factors for all reflections included in the refinement	0.1292
Goodness-of-fit parameter for all reflections included in the refinement	1.155
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.	1505608.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1505608.cif
45771	2012-03-20	../uploads/cif-deposit/cod/cif Adding structures of 1505608, 1505609 via cif-deposit CGI script.	1505608.cif