Crystallography Open Database

Information card for entry 1501792

Preview

Coordinates	1501792.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H36 Cl Cr N2 O6
Calculated formula	C36 H36 Cl Cr N2 O6
SMILES	[Cr]123(Cl)([O]4CC(C4)(COC)C)Oc4c(cc(OC)cc4C(C)(C)C)C=[N]2c2c([N]3=Cc3c(O1)c(cc(OC)c3)C(C)(C)C)cccc2
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	17.268 ± 0.009 Å
b	18.138 ± 0.01 Å
c	11.499 ± 0.005 Å
α	90°
β	106.48 ± 0.02°
γ	90°
Cell volume	3454 ± 3 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	6
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	0.2425
Residual factor for significantly intense reflections	0.0839
Weighted residual factors for significantly intense reflections	0.1144
Weighted residual factors for all reflections included in the refinement	0.1654
Goodness-of-fit parameter for all reflections included in the refinement	1.002
Diffraction radiation wavelength	1.54184 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.	1501792.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1501792.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	1501792.cif
35144	2012-02-26	../uploads/cif-deposit/cod/cif Adding structures of 1501792 via cif-deposit CGI script.	1501792.cif