Crystallography Open Database

Information card for entry 1508548

Preview

Coordinates	1508548.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C57 H100 N4 O10.25 Zn2
Calculated formula	C44 H72 N4 O7 Zn2
Title of publication	Experimental and Computational Investigation of the Mechanism of Carbon Dioxide/Cyclohexene Oxide Copolymerization Using a Dizinc Catalyst
Authors of publication	Buchard, Antoine; Jutz, Fabian; Kember, Michael R.; White, Andrew J. P.; Rzepa, Henry S.; Williams, Charlotte K.
Journal of publication	Macromolecules
Year of publication	2012
Journal volume	45
Journal issue	17
Pages of publication	6781
a	32.15167 ± 0.00018 Å
b	32.15167 ± 0.00018 Å
c	12.28484 ± 0.0001 Å
α	90°
β	90°
γ	90°
Cell volume	12699.2 ± 0.14 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 K
Number of distinct elements	5
Space group number	81
Hermann-Mauguin space group symbol	P -4
Hall space group symbol	P -4
Residual factor for all reflections	0.0645
Residual factor for significantly intense reflections	0.057
Weighted residual factors for significantly intense reflections	0.1494
Weighted residual factors for all reflections included in the refinement	0.1564
Goodness-of-fit parameter for all reflections included in the refinement	1.053
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
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.	1508548.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1508548.cif
72048	2013-01-21	cif/ Adding structures of 1508547, 1508548 via cif-deposit CGI script.	1508548.cif