Crystallography Open Database

Information card for entry 1518189

Preview

Coordinates	1518189.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C49 H66 O2
Calculated formula	C49 H66 O2
SMILES	Oc1c(cc(cc1C1(c2c(Oc3c1cc(cc3C(C)(C)C)C(C)(C)C)c(cc(c2)C(C)(C)C)C(C)(C)C)c1ccccc1)C(C)(C)C)C(C)(C)C
Title of publication	Highly Iso-Selective and Active Catalysts of Sodium and Potassium Monophenoxides Capped by a Crown Ether for the Ring-Opening Polymerization ofrac-Lactide
Authors of publication	Zhang, Jinjin; Xiong, Jiao; Sun, Yangyang; Tang, Ning; Wu, Jincai
Journal of publication	Macromolecules
Year of publication	2014
Journal volume	47
Journal issue	22
Pages of publication	7789
a	10.7295 ± 0.0006 Å
b	25.4389 ± 0.0015 Å
c	32.8409 ± 0.0018 Å
α	90°
β	90°
γ	90°
Cell volume	8963.8 ± 0.9 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	3
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1178
Residual factor for significantly intense reflections	0.0621
Weighted residual factors for significantly intense reflections	0.1561
Weighted residual factors for all reflections included in the refinement	0.177
Goodness-of-fit parameter for all reflections included in the refinement	1.059
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
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.	1518189.cif
131417	2015-02-07	cif/ Updating files of 1518189, 1518190, 1518191, 1518192 Original log message: Adding full bibliography for 1518189--1518192.cif.	1518189.cif
126268	2014-11-05	cif/ Adding structures of 1518189, 1518190, 1518191, 1518192 via cif-deposit CGI script.	1518189.cif