Crystallography Open Database

Information card for entry 4102444

Preview

Coordinates	4102444.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C53 H40 Cd Cl2 N12 O9 S
Calculated formula	C53 H40 Cd Cl2 N12 O9 S
Title of publication	Adsorption and Separation of Reactive Aromatic Isomers and Generation and Stabilization of Their Radicals within Cadmium(II)-Triazole Metal-Organic Confined Space in a Single-Crystal-to-Single-Crystal Fashion
Authors of publication	Qi-Kui Liu; Jian-Ping Ma; Yu-Bin Dong
Journal of publication	Journal of the American Chemical Society
Year of publication	2010
Journal volume	132
Pages of publication	7005 - 7017
a	15.877 ± 0.0012 Å
b	15.877 ± 0.0012 Å
c	21.806 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	5496.8 ± 1 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	7
Space group number	96
Hermann-Mauguin space group symbol	P 43 21 2
Hall space group symbol	P 4nw 2abw
Residual factor for all reflections	0.0756
Residual factor for significantly intense reflections	0.0706
Weighted residual factors for significantly intense reflections	0.1819
Weighted residual factors for all reflections included in the refinement	0.1856
Goodness-of-fit parameter for all reflections included in the refinement	1.165
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
178770 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/24.	4102444.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4102444.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4102444.cif
25317	2011-09-10	../uploads/cif-deposit/cod/cif Adding structures of 4102444 via cif-deposit CGI script.	4102444.cif