Crystallography Open Database

Information card for entry 7054722

Preview

Coordinates	7054722.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	1D-226
Chemical name	But-2-ynoic acid
Formula	C4 H4 O2
Calculated formula	C4 H4 O2
SMILES	CC#CC(=O)O
Title of publication	Can the thermal expansion be controlled by varying the hydrogen bond dimensionality in polymorphs?
Authors of publication	Saraswatula, Viswanadha G.; Bhattacharya, Suman; Saha, Binoy K.
Journal of publication	New J. Chem.
Year of publication	2015
Journal volume	39
Journal issue	5
Pages of publication	3345
a	3.8912 ± 0.001 Å
b	7.1141 ± 0.0012 Å
c	7.8453 ± 0.0016 Å
α	90°
β	100.8 ± 0.02°
γ	90°
Cell volume	213.33 ± 0.08 Å³
Cell temperature	226 ± 2 K
Ambient diffraction temperature	226 ± 2 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0615
Residual factor for significantly intense reflections	0.0464
Weighted residual factors for significantly intense reflections	0.1004
Weighted residual factors for all reflections included in the refinement	0.1123
Goodness-of-fit parameter for all reflections included in the refinement	1.044
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
180101 (current)	2016-03-26	cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/47.	7054722.cif
138806	2015-06-07	cif/ Updating files of 7054714, 7054715, 7054716, 7054717, 7054718, 7054719, 7054720, 7054721, 7054722, 7054723, 7054724 Original log message: Adding full bibliography for 7054714--7054724.cif.	7054722.cif
133597	2015-03-07	cif/ Adding structures of 7054714, 7054715, 7054716, 7054717, 7054718, 7054719, 7054720, 7054721, 7054722, 7054723, 7054724 via cif-deposit CGI script.	7054722.cif