Crystallography Open Database

Information card for entry 7242422

Preview

Coordinates	7242422.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H90 Li2 O10
Calculated formula	C60 H88 Li2 O10
SMILES	[Li]12(Oc3c4cc(cc3Cc3c([OH]1)c(cc(c3)C(C)(C)C)Cc1c3O[Li]([OH]c5c(Cc3cc(c1)C(C)(C)C)cc(cc5C4)C(C)(C)C)([OH2]2)[O]1CCCC1)C(C)(C)C)[OH2].O1CCCC1.O1CCCC1.O1CCCC1
Title of publication	Lithium calix[4]arenes: structural studies and use in the ring opening polymerization of cyclic esters
Authors of publication	Santoro, Orlando; Elsegood, Mark R. J.; Teat, Simon J.; Yamato, Takehiko; Redshaw, Carl
Journal of publication	RSC Advances
Year of publication	2021
Journal volume	11
Journal issue	19
Pages of publication	11304 - 11317
a	11.763 ± 0.014 Å
b	36.82 ± 0.04 Å
c	13.119 ± 0.016 Å
α	90°
β	96.406 ± 0.011°
γ	90°
Cell volume	5647 ± 11 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1922
Residual factor for significantly intense reflections	0.1497
Weighted residual factors for significantly intense reflections	0.4003
Weighted residual factors for all reflections included in the refinement	0.4514
Goodness-of-fit parameter for all reflections included in the refinement	1.047
Diffraction radiation wavelength	0.6889 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
263110 (current)	2021-03-18	cif/ Adding structures of 7242418, 7242419, 7242420, 7242421, 7242422, 7242423, 7242424, 7242425, 7242426 via cif-deposit CGI script.	7242422.cif