Crystallography Open Database

Information card for entry 4109170

Preview

Coordinates	4109170.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H64 N O4
Calculated formula	C42 H55 N O4
Title of publication	Ultralarge Hyperpolarizability Twisted π-Electron System Electro-Optic Chromophores: Synthesis, Solid-State and Solution-Phase Structural Characteristics, Electronic Structures, Linear and Nonlinear Optical Properties, and Computational Studies
Authors of publication	Hu Kang; Antonio Facchetti; Hua Jiang; Elena Cariati; Stefania Righetto; Renato Ugo; Cristiano Zuccaccia; Alceo Macchioni; Charlotte L. Stern; Zhifu Liu; Seng-Tiong Ho; Eric C. Brown; Mark A. Ratner; Tobin J. Marks
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	3267 - 3286
a	14.551 ± 0.002 Å
b	15.697 ± 0.003 Å
c	18.554 ± 0.003 Å
α	90°
β	103.107 ± 0.002°
γ	90°
Cell volume	4127.5 ± 1.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0981
Residual factor for significantly intense reflections	0.0788
Weighted residual factors for significantly intense reflections	0.2067
Weighted residual factors for all reflections included in the refinement	0.22
Goodness-of-fit parameter for all reflections included in the refinement	1.102
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
178837 (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 4/10/91.	4109170.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109170.cif
57925	2012-05-23	cif/ Adding structures of 4109170 via cif-deposit CGI script.	4109170.cif