Crystallography Open Database

Information card for entry 4334830

Preview

Coordinates	4334830.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24.33333 H24 Br Cl2 N7.66667 O8 Zn
Calculated formula	C24.3333 H24 Br Cl2 N7.66667 O8 Zn
SMILES	[Zn]123([n]4ccccc4C[N]1(Cc1cccc[n]21)Cc1cn(c2ccc(cc2)Br)n[n]31)[N]#CC.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].C(#N)C
Title of publication	Integrated and Passive 1,2,3-Triazolyl Groups in Fluorescent Indicators for Zinc(II) Ions: Thermodynamic and Kinetic Evaluations
Authors of publication	J. Tyler Simmons; John R. Allen; Deborah R. Morris; Ronald J. Clark; Cathy W. Levenson; Michael W. Davidson; Lei Zhu
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	5838 - 5850
a	13.0713 ± 0.0009 Å
b	12.6041 ± 0.0009 Å
c	54.691 ± 0.004 Å
α	90°
β	93.039 ± 0.001°
γ	90°
Cell volume	8997.8 ± 1.1 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0698
Residual factor for significantly intense reflections	0.0627
Weighted residual factors for significantly intense reflections	0.1925
Weighted residual factors for all reflections included in the refinement	0.1959
Goodness-of-fit parameter for all reflections included in the refinement	1.585
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4334830.cif
153466	2015-08-16	cif/4 Fixing some Z values and formulae	4334830.cif
100714	2014-02-07	cif/ Adding structures of 4334830 via cif-deposit CGI script.	4334830.cif