Crystallography Open Database

Information card for entry 1501791

Preview

Coordinates	1501791.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C7 H12 O4
Calculated formula	C7 H12 O4
SMILES	O1C(=O)OCC(C1)(COC)C
Title of publication	Aliphatic Polycarbonates Produced from the Coupling of Carbon Dioxide and Oxetanes and Their Depolymerization via Cyclic Carbonate Formation
Authors of publication	Darensbourg, Donald J.; Moncada, Adriana I.; Wei, Sheng-Hsuan
Journal of publication	Macromolecules
Year of publication	2011
Journal volume	44
Journal issue	8
Pages of publication	2568
a	6.446 ± 0.002 Å
b	5.578 ± 0.0019 Å
c	22.186 ± 0.007 Å
α	90°
β	101.943 ± 0.019°
γ	90°
Cell volume	780.4 ± 0.4 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1702
Residual factor for significantly intense reflections	0.15
Weighted residual factors for significantly intense reflections	0.3127
Weighted residual factors for all reflections included in the refinement	0.3205
Goodness-of-fit parameter for all reflections included in the refinement	1.214
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	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.	1501791.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1501791.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	1501791.cif
35143	2012-02-26	../uploads/cif-deposit/cod/cif Adding structures of 1501791 via cif-deposit CGI script.	1501791.cif