Crystallography Open Database

Information card for entry 7218760

Preview

Coordinates	7218760.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H26 N2
Calculated formula	C23 H26 N2
SMILES	N#CC(=C1C=C(/C=C/c2ccc(cc2)C(C)(C)C)CC(C1)(C)C)C#N
Title of publication	Synthesis, crystal growth, and second-order nonlinear optical properties of new configurationally locked polyene derivatives
Authors of publication	Zhang, Xinyuan; Jiang, Xingxing; Li, Yin; Lin, Zheshuai; Zhang, Guochun; Wu, Yicheng
Journal of publication	CrystEngComm
Year of publication	2015
Journal volume	17
Journal issue	5
Pages of publication	1050
a	8.7434 ± 0.0013 Å
b	13.538 ± 0.002 Å
c	17.321 ± 0.003 Å
α	88.079 ± 0.005°
β	84.857 ± 0.005°
γ	77.108 ± 0.005°
Cell volume	1990.3 ± 0.5 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0844
Residual factor for significantly intense reflections	0.0599
Weighted residual factors for significantly intense reflections	0.1246
Weighted residual factors for all reflections included in the refinement	0.1395
Goodness-of-fit parameter for all reflections included in the refinement	0.999
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
180518 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/87.	7218760.cif
133213	2015-03-06	cif/ Updating files of 7218757, 7218758, 7218759, 7218760, 7218761 Original log message: Adding full bibliography for 7218757--7218761.cif.	7218760.cif
127291	2014-11-13	cif/ Adding structures of 7218757, 7218758, 7218759, 7218760, 7218761 via cif-deposit CGI script.	7218760.cif