Crystallography Open Database

Information card for entry 1559335

Preview

Coordinates	1559335.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C59 H77 N2 Na O7
Calculated formula	C59 H77 N2 Na O7
SMILES	[Na]12([OH]C([C@H]3N(CCC3)Cc3c(O1)c(cc(c3)C)CN1[C@H](C([OH]2)(c2ccccc2)c2ccccc2)CCC1)(c1ccccc1)c1ccccc1)([O]1CCCC1)[O]1CCCC1.O1CCCC1.O1CCCC1
Title of publication	Combining alkali metals and zinc to harness heterometallic cooperativity in cyclic ester ring-opening polymerisation
Authors of publication	Gruszka, Weronika; Lykkeberg, Anna; Nichol, Gary S.; Shaver, Michael P.; Buchard, Antoine; Garden, Jennifer A.
Journal of publication	Chemical Science
Year of publication	2020
a	9.8142 ± 0.0004 Å
b	9.8142 ± 0.0004 Å
c	54.0271 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	5203.8 ± 0.3 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 K
Number of distinct elements	5
Space group number	78
Hermann-Mauguin space group symbol	P 43
Hall space group symbol	P 4cw
Residual factor for all reflections	0.0928
Residual factor for significantly intense reflections	0.069
Weighted residual factors for significantly intense reflections	0.1656
Weighted residual factors for all reflections included in the refinement	0.176
Goodness-of-fit parameter for all reflections included in the refinement	0.972
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
258319 (current)	2020-10-13	cif/ Adding structures of 1559335 via cif-deposit CGI script.	1559335.cif