Crystallography Open Database

Information card for entry 7224955

Preview

Coordinates	7224955.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H20 N2 O2
Calculated formula	C28 H20 N2 O2
SMILES	O=C1ON=C(C\1=C\c1ccc(N(c2ccccc2)c2ccccc2)cc1)c1ccccc1
Title of publication	Molecular design on isoxazolone-based derivatives with large second-order harmonic generation effect and terahertz wave generation
Authors of publication	Zhang, Xinyuan; Jiang, Xingxing; Liu, Pengxiang; Li, Yin; Tu, Heng; Lin, Zheshuai; Xu, Degang; Zhang, Guochun; Wu, Yicheng; Yao, Jianquan
Journal of publication	CrystEngComm
Year of publication	2016
Journal volume	18
Journal issue	20
Pages of publication	3667
a	11.55 ± 0.002 Å
b	11.294 ± 0.002 Å
c	33.009 ± 0.006 Å
α	90°
β	90°
γ	90°
Cell volume	4305.9 ± 1.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0905
Residual factor for significantly intense reflections	0.0451
Weighted residual factors for significantly intense reflections	0.105
Weighted residual factors for all reflections included in the refinement	0.1273
Goodness-of-fit parameter for all reflections included in the refinement	1.008
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
185239 (current)	2016-08-07	cif/ Updating files of 7224953, 7224954, 7224955 Original log message: Adding full bibliography for 7224953--7224955.cif.	7224955.cif
182213	2016-04-20	cif/ Adding structures of 7224953, 7224954, 7224955 via cif-deposit CGI script.	7224955.cif