Crystallography Open Database

Information card for entry 7212718

Preview

Coordinates	7212718.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	6-hydroxy-2-naphthoic acid 1,4-dioxane solvate
Formula	C13 H8 O4
Calculated formula	C13 H8 O4
Title of publication	Inclusion compounds of hydroxynaphthoic acids: co-crystal vs. salt formation
Authors of publication	Jacobs, Ayesha; Nassimbeni, Luigi R.; Ramon, Gaëlle; Sebogisi, Baganetsi K.
Journal of publication	CrystEngComm
Year of publication	2010
Journal volume	12
Journal issue	10
Pages of publication	3065
a	7.4451 ± 0.0004 Å
b	5.9568 ± 0.0003 Å
c	24.7267 ± 0.0013 Å
α	90°
β	96.319 ± 0.001°
γ	90°
Cell volume	1089.94 ± 0.1 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	3
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	0.0656
Residual factor for significantly intense reflections	0.0565
Weighted residual factors for significantly intense reflections	0.1781
Weighted residual factors for all reflections included in the refinement	0.1899
Goodness-of-fit parameter for all reflections included in the refinement	1.084
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
180458 (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 7/21/27.	7212718.cif
93249	2014-01-12	cif/ Adding structures of 7212718, 7212719, 7212720, 7212721, 7212722 via cif-deposit CGI script.	7212718.cif