Crystallography Open Database

Information card for entry 2106007

Preview

Coordinates	2106007.cif
Original IUCr paper	HTML

Structure parameters

Common name	HNA
Formula	C11 H8 O3
Calculated formula	C11 H8 O3
SMILES	OC(=O)c1ccc2ccccc2c1O
Title of publication	A new polymorph of 1-hydroxy-2-naphthoic acid obtained during failed co-crystallization experiments
Authors of publication	Zhang, Qi; Li, Meiqi; Mei, Xuefeng
Journal of publication	Acta Crystallographica Section B
Year of publication	2015
Journal volume	71
Journal issue	1
a	6.9798 ± 0.0009 Å
b	3.8107 ± 0.0006 Å
c	32.79 ± 0.005 Å
α	90°
β	93.901 ± 0.008°
γ	90°
Cell volume	870.1 ± 0.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0618
Residual factor for significantly intense reflections	0.0377
Weighted residual factors for significantly intense reflections	0.0851
Weighted residual factors for all reflections included in the refinement	0.0969
Goodness-of-fit parameter for all reflections included in the refinement	0.961
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
176768 (current)	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10.	2106007.cif
130018	2015-01-22	cif/ hkl/ Adding structures of 2106007, 2106008 via cif-deposit CGI script.	2106007.cif