Crystallography Open Database

Information card for entry 4505645

Preview

Coordinates	4505645.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	Crystallization in Polymorphic Systems: The Solution-Mediated Transformation of β to α Glycine
Authors of publication	Ferrari, Elena S.; Davey, Roger J.; Cross, Wendy I.; Gillon, Amy L.; Towler, Christopher S.
Journal of publication	Crystal Growth & Design
Year of publication	2003
Journal volume	3
Journal issue	1
Pages of publication	53
a	5.0785 ± 0.0004 Å
b	6.1923 ± 0.0005 Å
c	5.3869 ± 0.0005 Å
α	90°
β	113.346 ± 0.003°
γ	90°
Cell volume	155.54 ± 0.02 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	293 ± 2 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	0.0469
Residual factor for significantly intense reflections	0.0409
Weighted residual factors for significantly intense reflections	0.1001
Weighted residual factors for all reflections included in the refinement	0.1028
Goodness-of-fit parameter for all reflections included in the refinement	1.015
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
179591 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/56.	4505645.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4505645.cif
53677	2012-04-20	cif/ Adding structures of 4505645 via cif-deposit CGI script.	4505645.cif