Crystallography Open Database

Information card for entry 4303144

Preview

Coordinates	4303144.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H46 Cl12 N4 O4
Calculated formula	C46 H46 Cl12 N4 O4
SMILES	Cc1c2c(C)[nH]c3ccccc3nc(C)c(c(C)[nH]c3ccccc3n1)C(=O)c1cc(ccc1)OCCCCCCOc1cccc(C2=O)c1.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
Title of publication	Copolymerization of Epoxides and Carbon Dioxide. Evidence Supporting the Lack of Dual Catalysis at a Single Metal Site
Authors of publication	Donald J. Darensbourg; Shawn B. Fitch
Journal of publication	Inorganic Chemistry
Year of publication	2009
Journal volume	48
Pages of publication	8668 - 8677
a	11.8052 ± 0.0014 Å
b	18.6 ± 0.002 Å
c	22.863 ± 0.003 Å
α	90°
β	97.358 ± 0.001°
γ	90°
Cell volume	4978.8 ± 1 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	5
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	0.0392
Residual factor for significantly intense reflections	0.0335
Weighted residual factors for significantly intense reflections	0.0857
Weighted residual factors for all reflections included in the refinement	0.0896
Goodness-of-fit parameter for all reflections included in the refinement	1.001
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
258458 (current)	2020-10-19	cif/4 Fixing Z values and formulae	4303144.cif
179069	2016-03-22	cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/31.	4303144.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4303144.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4303144.cif
1125	2010-04-25	cif/4/ Adding CIFs for the Inorg-Chem-2009_11-24 deposition.	4303144.cif