Crystallography Open Database

Information card for entry 4102450

Preview

Coordinates	4102450.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C55 H45 Cd Cl2 N13 O8
Calculated formula	C55 H45 Cd Cl2 N13 O8
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	15.8725 ± 0.0012 Å
b	15.8725 ± 0.0012 Å
c	21.673 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	5460.2 ± 1 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	6
Space group number	92
Hermann-Mauguin space group symbol	P 41 21 2
Hall space group symbol	P 4abw 2nw
Residual factor for all reflections	0.0581
Residual factor for significantly intense reflections	0.0528
Weighted residual factors for significantly intense reflections	0.1492
Weighted residual factors for all reflections included in the refinement	0.1533
Goodness-of-fit parameter for all reflections included in the refinement	1.078
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.	4102450.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4102450.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4102450.cif
25323	2011-09-10	../uploads/cif-deposit/cod/cif Adding structures of 4102450 via cif-deposit CGI script.	4102450.cif