Crystallography Open Database

Information card for entry 2108155

Preview

Coordinates	2108155.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H9 N O5
Calculated formula	C13 H9 N O5
SMILES	O=C1C(=O)C(O)=C1[O-].[nH+]1c2c(O)cccc2ccc1
Title of publication	X-ray, dielectric, piezoelectric and optical analyses of a new nonlinear optical 8-hydroxyquinolinium hydrogen squarate crystal
Authors of publication	Goel, Sahil; Yadav, Harsh; Sinha, Nidhi; Singh, Budhendra; Bdikin, Igor; Kumar, Binay
Journal of publication	Acta Crystallographica Section B
Year of publication	2018
Journal volume	74
Journal issue	1
Pages of publication	12 - 23
a	5.6052 ± 0.0003 Å
b	8.5753 ± 0.0004 Å
c	22.881 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	1099.8 ± 0.09 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
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	0.1038
Residual factor for significantly intense reflections	0.0542
Weighted residual factors for significantly intense reflections	0.0912
Weighted residual factors for all reflections included in the refinement	0.1127
Goodness-of-fit parameter for all reflections included in the refinement	1.042
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
206143 (current)	2018-02-04	cif/ Updating files of 2108155 Original log message: Adding full bibliography for 2108155.cif.	2108155.cif
205152	2018-01-13	cif/ Adding structures of 2108155 via cif-deposit CGI script.	2108155.cif