Crystallography Open Database

Information card for entry 7229660

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Structure parameters

Formula	C13 H13 N O Se
Calculated formula	C13 H13 N O Se
SMILES	[Se](C(=C\c1onc(c2ccccc2)c1)/C)C
Title of publication	A novel selenoalkenyl-isoxazole based donor-acceptor nonlinear optical material.
Authors of publication	Holzer, Brigitte; Stöger, Berthold; Kautny, Paul; Reider, Georg; Hametner, Christian; Fröhlich, Johannes; Lumpi, Daniel
Journal of publication	CrystEngComm
Year of publication	2018
Journal volume	20
Journal issue	1
Pages of publication	12 - 16
a	5.7537 ± 0.0006 Å
b	9.6831 ± 0.0011 Å
c	20.806 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	1159.2 ± 0.2 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0298
Residual factor for significantly intense reflections	0.0249
Weighted residual factors for significantly intense reflections	0.03
Weighted residual factors for all reflections included in the refinement	0.0306
Goodness-of-fit parameter for significantly intense reflections	1.56
Goodness-of-fit parameter for all reflections included in the refinement	1.52
Diffraction radiation probe	x-ray
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
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7229660.cif
228932	2019-11-17	cif/ Updating files of 7229660 Original log message: Adding full bibliography for 7229660.cif.	7229660.cif
204012	2017-12-06	cif/ Adding structures of 7229660 via cif-deposit CGI script.	7229660.cif