Crystallography Open Database

Information card for entry 4333622

Preview

Coordinates	4333622.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H22 N4 O6 S2
Calculated formula	C20 H22 N4 O6 S2
SMILES	C(=O)(c1cc(ccc1)c1nnc(c2cc(C(=O)O)ccc2)nn1)O.S(=O)(C)C.S(=O)(C)C
Title of publication	First Examples of Metal-Organic Frameworks with the Novel 3,3'-(1,2,4,5-Tetrazine-3,6-diyl)dibenzoic Spacer. Luminescence and Adsorption Properties
Authors of publication	Antonio J. Calahorro; Antonio Peñas-Sanjuan; Manuel Melguizo; David Fairen-Jiménez; Guillermo Zaragoza; Belén Fernández; Alfonso Salinas-Castillo; Antonio Rodríguez-Diéguez
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	546 - 548
a	6.3054 ± 0.0006 Å
b	8.0715 ± 0.0009 Å
c	11.4005 ± 0.0013 Å
α	73.397 ± 0.007°
β	82.195 ± 0.007°
γ	85.851 ± 0.007°
Cell volume	550.53 ± 0.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0796
Residual factor for significantly intense reflections	0.0598
Weighted residual factors for significantly intense reflections	0.1468
Weighted residual factors for all reflections included in the refinement	0.1644
Goodness-of-fit parameter for all reflections included in the refinement	1.015
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179439 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/36.	4333622.cif
99418	2014-01-31	cif/ Adding structures of 4333622 via cif-deposit CGI script.	4333622.cif