Crystallography Open Database

Information card for entry 2310146

Preview

Coordinates	2310146.cif
Original IUCr paper	HTML

Structure parameters

Common name	glycylglycine
Chemical name	2-[(2-Aminoacetyl)amino]acetic acid
Formula	C4 H8 N2 O3
Calculated formula	C4 H8 N2 O3
SMILES	C(C(=O)NCC(=O)[O-])[NH3+]
Title of publication	Unconstrained and X-ray constrained extremely localized molecular orbitals: analysis of the reconstructed electron density
Authors of publication	Dos Santos, Leonardo H. R.; Genoni, Alessandro; Macchi, Piero
Journal of publication	Acta Crystallographica Section A
Year of publication	2014
Journal volume	70
Journal issue	6
Pages of publication	532 - 551
a	7.9798 ± 0.0001 Å
b	9.5201 ± 0.0001 Å
c	7.7643 ± 0.0001 Å
α	90°
β	106.151 ± 0.001°
γ	90°
Cell volume	566.562 ± 0.012 Å³
Cell temperature	100.1 ± 0.5 K
Ambient diffraction temperature	100.1 ± 0.5 K
Number of distinct elements	4
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	0.029
Residual factor for significantly intense reflections	0.017
Weighted residual factors for all reflections included in the refinement	0.034
Goodness-of-fit parameter for all reflections included in the refinement	0.804
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176809 (current)	2016-02-21	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2.	2310146.cif
128078	2014-12-04	cif/ Updating files of 2310146 Original log message: Adding full bibliography for 2310146.cif.	2310146.cif
125651	2014-10-22	cif/ hkl/ Adding structures of 2310146 via cif-deposit CGI script.	2310146.cif