Crystallography Open Database

Information card for entry 7128792

Preview

Coordinates	7128792.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C2 H5 N O2
Calculated formula	C2 H5 N O2
SMILES	C(=O)(C[NH3+])[O-]
Title of publication	Theoretically derived thermodynamic properties can be improved by the refinement of low-frequency modes against X-ray diffraction data.
Authors of publication	Hoser, Anna A.; Sztylko, Marcin; Trzybiński, Damian; Madsen, Anders Ø
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2021
Journal volume	57
Journal issue	74
Pages of publication	9370 - 9373
a	5.0867 ± 0.0002 Å
b	11.7982 ± 0.0004 Å
c	5.4598 ± 0.0002 Å
α	90°
β	111.983 ± 0.005°
γ	90°
Cell volume	303.84 ± 0.02 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
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	0.0386
Residual factor for significantly intense reflections	0.0317
Weighted residual factors for significantly intense reflections	0.0779
Weighted residual factors for all reflections included in the refinement	0.0841
Goodness-of-fit parameter for all reflections included in the refinement	1.078
Diffraction radiation probe	x-ray
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
269652 (current)	2021-10-06	cif/ Updating files of 7128792, 7128793 Original log message: Adding full bibliography for 7128792--7128793.cif.	7128792.cif
268031	2021-08-12	cif/ Adding structures of 7128792, 7128793 via cif-deposit CGI script.	7128792.cif