Crystallography Open Database

Information card for entry 1504432

Preview

Coordinates	1504432.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H78 Ca2 Cl2 N4 O4
Calculated formula	C46 H78 Ca2 Cl2 N4 O4
SMILES	[Ca]123(Oc4c(cc(cc4C=[N]1CC[N]2(C)C)C(C)(C)C)C(C)(C)C)([O]1CCCC1)[Cl][Ca]12(Oc4c(cc(cc4C=[N]1CC[N]2(C)C)C(C)(C)C)C(C)(C)C)([O]1CCCC1)[Cl]3
Title of publication	Ring-Opening Polymerization of Cyclic Monomers by Complexes Derived from Biocompatible Metals. Production of Poly(lactide), Poly(trimethylene carbonate), and Their Copolymers
Authors of publication	Darensbourg, Donald J.; Choi, Wonsook; Karroonnirun, Osit; Bhuvanesh, Nattamai
Journal of publication	Macromolecules
Year of publication	2008
Journal volume	41
Journal issue	10
Pages of publication	3493
a	19.4608 ± 0.001 Å
b	19.4608 ± 0.001 Å
c	13.794 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	5224.1 ± 0.5 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	6
Space group number	85
Hermann-Mauguin space group symbol	P 4/n :2
Hall space group symbol	-P 4a
Residual factor for all reflections	0.0985
Residual factor for significantly intense reflections	0.0675
Weighted residual factors for significantly intense reflections	0.1659
Weighted residual factors for all reflections included in the refinement	0.1753
Goodness-of-fit parameter for all reflections included in the refinement	1.003
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.	1504432.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1504432.cif
42046	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504432 via cif-deposit CGI script.	1504432.cif