Crystallography Open Database

Information card for entry 2300686

Preview

Coordinates	2300686.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C2 H5 N O2
Calculated formula	C2 H5 N O2
SMILES	[NH3+]CC(=O)[O-]
Title of publication	Refinements on electron diffraction data of β-glycine in MoPro: a quest for an improved structure model
Authors of publication	Jha, Kunal Kumar; Gruza, Barbara; Chodkiewicz, Michał Leszek; Jelsch, Christian; Dominiak, Paulina Maria
Journal of publication	Journal of Applied Crystallography
Year of publication	2021
Journal volume	54
Journal issue	4
Pages of publication	1234 - 1243
a	5.311 ± 0.0011 Å
b	6.454 ± 0.0013 Å
c	5.694 ± 0.0011 Å
α	90°
β	112.86 ± 0.03°
γ	90°
Cell volume	179.84 ± 0.07 Å³
Cell temperature	103.15 K
Ambient diffraction temperature	103.15 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1408
Residual factor for significantly intense reflections	0.1332
Weighted residual factors for significantly intense reflections	0.2668
Weighted residual factors for all reflections included in the refinement	0.2727
Goodness-of-fit parameter for all reflections included in the refinement	1.392
Diffraction radiation wavelength	0.02508 Å
Diffraction radiation type	electron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
288248 (current)	2023-12-12	cif/ Removed the misspelt '_symmetry_space_group_name_h-m_alt' data name since the same space group information is already provided using proper data names.	2300686.cif
269432	2021-10-01	cif/ Adding structures of 2300684, 2300685, 2300686, 2300687, 2300688 via cif-deposit CGI script.	2300686.cif