Crystallography Open Database

Information card for entry 4124746

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Coordinates	4124746.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H34 Cl0.33 N3
Calculated formula	C19.7778 H24 Cl1.33333 N1.33333
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	8.15 ± 0.0016 Å
b	34.91 ± 0.007 Å
c	14.88 ± 0.003 Å
α	90°
β	104.1 ± 0.03°
γ	90°
Cell volume	4106.1 ± 1.5 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	0.4637
Residual factor for significantly intense reflections	0.1356
Weighted residual factors for significantly intense reflections	0.3022
Weighted residual factors for all reflections included in the refinement	0.4347
Goodness-of-fit parameter for all reflections included in the refinement	0.819
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
170015 (current)	2015-11-05	cif/ Adding structures of 4124746 via cif-deposit CGI script.	4124746.cif