Crystallography Open Database

Information card for entry 4334829

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Coordinates	4334829.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H38 Br2 Cl2 N12 O8 Zn
Calculated formula	C42 H38 Br2 Cl2 N12 O8 Zn
SMILES	C1c2cccc[n]2[Zn]234([N]1(Cc1n(c5ccc(Br)cc5)nnc1)Cc1cccc[n]21)[n]1ccccc1C[N]3(Cc1cccc[n]41)Cc1n(nnc1)c1ccc(Br)cc1.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O
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	15.4186 ± 0.0008 Å
b	15.5711 ± 0.0009 Å
c	19.5258 ± 0.0011 Å
α	90°
β	106.456 ± 0.001°
γ	90°
Cell volume	4495.8 ± 0.4 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 2 K
Number of distinct elements	7
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0399
Residual factor for significantly intense reflections	0.0357
Weighted residual factors for significantly intense reflections	0.0732
Weighted residual factors for all reflections included in the refinement	0.0749
Goodness-of-fit parameter for all reflections included in the refinement	1.015
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.	4334829.cif
100713	2014-02-07	cif/ Adding structures of 4334829 via cif-deposit CGI script.	4334829.cif