Crystallography Open Database

Information card for entry 1519794

1519793 << 1519794 >> 1519795

Preview

Coordinates	1519794.cif

Structure parameters

Formula	C5 H4 O3
Calculated formula	C5 H4 O3
SMILES	C(=O)(c1cocc1)O
Title of publication	3-Furoic acid - C5H4O3
Authors of publication	Huth, Susanne L.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2007
Pages of publication	377
a	5.1078 ± 0.0004 Å
b	5.8535 ± 0.0005 Å
c	16.0142 ± 0.0014 Å
α	90°
β	90.624 ± 0.005°
γ	90°
Cell volume	478.77 ± 0.07 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0689
Residual factor for significantly intense reflections	0.0407
Weighted residual factors for significantly intense reflections	0.0939
Weighted residual factors for all reflections included in the refinement	0.1048
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	1519794.cif
137063	2015-05-20	cif/ Adding structures of 1519794 via cif-deposit CGI script.	1519794.cif