Crystallography Open Database

Information card for entry 1517903

Preview

Coordinates	1517903.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H16 N2
Calculated formula	C18 H16 N2
SMILES	N#CC(=C(CCCc1cccc2ccccc12)C)C#N
Title of publication	Exciplex ensemble modulated by excitation mode in intramolecular charge-transfer dyad: effects of temperature, solvent polarity, and wavelength on photochemistry and photophysics of tethered naphthalene-dicyanoethene system.
Authors of publication	Aoki, Yoshiaki; Matsuki, Nobuo; Mori, Tadashi; Ikeda, Hiroshi; Inoue, Yoshihisa
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	18
Pages of publication	4888 - 4891
a	13.439 ± 0.0003 Å
b	7.57747 ± 0.00014 Å
c	28.7493 ± 0.0006 Å
α	90°
β	97.2127 ± 0.0011°
γ	90°
Cell volume	2904.48 ± 0.1 Å³
Cell temperature	213 K
Ambient diffraction temperature	213 K
Number of distinct elements	3
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for significantly intense reflections	0.0529
Weighted residual factors for all reflections included in the refinement	0.1461
Goodness-of-fit parameter for all reflections included in the refinement	1.023
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1517903.cif
124589	2014-10-06	cif/ Adding structures of 1517903 via cif-deposit CGI script.	1517903.cif