Crystallography Open Database

Information card for entry 4102736

Preview

Coordinates	4102736.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C53 H54 N4 O8 S2
Calculated formula	C53 H54 N4 O8 S2
Title of publication	Diquat Derivatives: Highly Active, Two-Dimensional Nonlinear Optical Chromophores with Potential Redox Switchability
Authors of publication	Benjamin J. Coe; John Fielden; Simon P. Foxon; James A. Harris; Madeleine Helliwell; Bruce S. Brunschwig; Inge Asselberghs; Koen Clays; Javier Garín; Jesús Orduna
Journal of publication	Journal of the American Chemical Society
Year of publication	2010
Journal volume	132
Pages of publication	10498 - 10512
a	10.31 ± 0.004 Å
b	35.917 ± 0.014 Å
c	12.402 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	4593 ± 3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	41
Hermann-Mauguin space group symbol	A b a 2
Hall space group symbol	A 2 -2ab
Residual factor for all reflections	0.1239
Residual factor for significantly intense reflections	0.0995
Weighted residual factors for significantly intense reflections	0.2342
Weighted residual factors for all reflections included in the refinement	0.2494
Goodness-of-fit parameter for all reflections included in the refinement	1.091
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
178773 (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 4/10/27.	4102736.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4102736.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4102736.cif
25653	2011-09-13	../uploads/cif-deposit/cod/cif Adding structures of 4102736 via cif-deposit CGI script.	4102736.cif