Crystallography Open Database

Information card for entry 1514897

Preview

Coordinates	1514897.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H56 O2 Zn2
Calculated formula	C34 H56 O2 Zn2
SMILES	[Zn]1([O]([Zn]([O]1c1c(cc(cc1C(C)(C)C)C)C(C)(C)C)CC)c1c(cc(cc1C(C)(C)C)C)C(C)(C)C)CC
Title of publication	Exploration of the effect of 2,6-(t-Bu)2-4-Me-C6H2OH (BHT) in chain shuttling polymerization
Authors of publication	Descour, Camille; Sciarone, Timo J. J.; Cavallo, Dario; Macko, Tibor; Kelchtermans, Mauritz; Korobkov, Ilia; Duchateau, Robbert
Journal of publication	Polymer Chemistry
Year of publication	2013
Journal volume	4
Journal issue	17
Pages of publication	4718
a	17.7224 ± 0.0011 Å
b	9.6794 ± 0.0006 Å
c	19.248 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	3301.8 ± 0.3 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	4
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	0.0372
Residual factor for significantly intense reflections	0.0289
Weighted residual factors for significantly intense reflections	0.075
Weighted residual factors for all reflections included in the refinement	0.0827
Goodness-of-fit parameter for all reflections included in the refinement	1.002
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.	1514897.cif
110400	2014-04-18	cif/ Adding structures of 1514896, 1514897 via cif-deposit CGI script.	1514897.cif