Crystallography Open Database

Information card for entry 1513282

Preview

Structure parameters

Formula	C4 H6 O3
Calculated formula	C4 H6 O3
SMILES	O1C(=O)OCCC1
Title of publication	(Salen)Co(II)/n-Bu4NX Catalysts for the Coupling of CO2and Oxetane: Selectivity for Cyclic Carbonate Formation in the Production of Poly-(trimethylene carbonate)
Authors of publication	Darensbourg, Donald J.; Moncada, Adriana I.
Journal of publication	Macromolecules
Year of publication	2009
Journal volume	42
Journal issue	12
Pages of publication	4063
a	6.097 ± 0.006 Å
b	11.306 ± 0.011 Å
c	6.734 ± 0.007 Å
α	90°
β	102.259 ± 0.011°
γ	90°
Cell volume	453.6 ± 0.8 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	3
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	0.0286
Residual factor for significantly intense reflections	0.0277
Weighted residual factors for significantly intense reflections	0.0752
Weighted residual factors for all reflections included in the refinement	0.0761
Goodness-of-fit parameter for all reflections included in the refinement	1.017
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
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1513282.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1513282.cif
99203	2014-01-30	cif/ Adding structures of 1513282 via cif-deposit CGI script.	1513282.cif