Crystallography Open Database

Information card for entry 7233507

Preview

Structure parameters

Formula	C36 H24 N2 O2
Calculated formula	C36 H24 N2 O2
SMILES	c12n(c3ccc(cc3)/C=C/c3ccc(cc3)/C=C3/C(=NOC3=O)c3ccccc3)c3c(c1cccc2)cccc3
Title of publication	Synthesis of donor-acceptor molecules based on isoxazolones for investigation of their nonlinear optical properties
Authors of publication	Di Jiang; Zheng Xue; Yongjun Li; Huibiao Liu; Wensheng Yang
Journal of publication	Journal of Materials Chemistry C
Year of publication	2013
Journal volume	1
Pages of publication	5694 - 5700
a	16.6077 ± 0.0015 Å
b	8.2169 ± 0.0008 Å
c	20.052 ± 0.002 Å
α	90°
β	109.011 ± 0.011°
γ	90°
Cell volume	2587.1 ± 0.5 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0718
Residual factor for significantly intense reflections	0.0528
Weighted residual factors for significantly intense reflections	0.1428
Weighted residual factors for all reflections included in the refinement	0.1649
Goodness-of-fit parameter for all reflections included in the refinement	0.996
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301866 (current)	2025-08-23	Add cross-references to PubChem compounds in COD range 7/23/ Each referenced PubChem compound corresponds to the full crystal structure.	7233507.cif
217777	2019-08-28	cif/ Adding structures of 7233507 via cif-deposit CGI script.	7233507.cif