Crystallography Open Database

Information card for entry 1544590

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Coordinates	1544590.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C89 H98 N4 O4 Si2 Zn2
Calculated formula	C89 H100 N4 O4 Si2 Zn2
SMILES	[Zn]123([O](Cc4ccccc4)[Zn]45([O]1Cc1ccccc1)Oc1c(C[NH]4[C@H]4[C@H]([N]5(C)C)CCCC4)cc(cc1[Si](c1ccccc1)(c1ccccc1)c1ccccc1)C)Oc1c([Si](c4ccccc4)(c4ccccc4)c4ccccc4)cc(C)cc1C[NH]2[C@@H]1CCCC[C@H]1[N]3(C)C.c1cc(ccc1)C
Title of publication	Highly Active Chiral Zinc Catalysts for Immortal Polymerization of β-Butyrolactone Form Melt Processable Syndio-Rich Poly(hydroxybutyrate)
Authors of publication	Ebrahimi, Tannaz; Aluthge, Dinesh C.; Hatzikiriakos, Savvas G.; Mehrkhodavandi, Parisa
Journal of publication	Macromolecules
Year of publication	2016
a	10.894 ± 0.002 Å
b	33.799 ± 0.007 Å
c	21.937 ± 0.005 Å
α	90°
β	101.82 ± 0.004°
γ	90°
Cell volume	7906 ± 3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0574
Residual factor for significantly intense reflections	0.0433
Weighted residual factors for significantly intense reflections	0.0893
Weighted residual factors for all reflections included in the refinement	0.0933
Goodness-of-fit parameter for all reflections included in the refinement	0.996
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
188519 (current)	2016-11-17	cif/ Adding structures of 1544588, 1544589, 1544590, 1544591 via cif-deposit CGI script.	1544590.cif