Crystallography Open Database

Information card for entry 4124747

Preview

Coordinates	4124747.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H36 Cl2 N3
Calculated formula	C28 H36 Cl2 N3
Title of publication	Ultra-High-Response, Multiply Twisted Electro-optic Chromophores: Influence of π-System Elongation and Interplanar Torsion on Hyperpolarizability.
Authors of publication	Shi, Yanrong; Frattarelli, David; Watanabe, Naoki; Facchetti, Antonio; Cariati, Elena; Righetto, Stefania; Tordin, Elisa; Zuccaccia, Cristiano; Macchioni, Alceo; Wegener, Staci L.; Stern, Charlotte L.; Ratner, Mark A.; Marks, Tobin J.
Journal of publication	Journal of the American Chemical Society
Year of publication	2015
Journal volume	137
Journal issue	39
Pages of publication	12521 - 12538
a	8.4759 ± 0.0019 Å
b	15.629 ± 0.004 Å
c	20.955 ± 0.005 Å
α	90°
β	97.777 ± 0.004°
γ	90°
Cell volume	2750.4 ± 1.1 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1573
Residual factor for significantly intense reflections	0.109
Weighted residual factors for significantly intense reflections	0.2798
Weighted residual factors for all reflections included in the refinement	0.3094
Goodness-of-fit parameter for all reflections included in the refinement	1.05
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	4124747.cif
170016	2015-11-05	cif/ Adding structures of 4124747 via cif-deposit CGI script.	4124747.cif