Crystallography Open Database

Information card for entry 1558609

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Structure parameters

Formula	C49 H83 La N2 O4 Si2
Calculated formula	C49 H83 La N2 O4 Si2
SMILES	[La]12(Oc3c(C(C)(C)C)cc(C(C)(C)C)cc3C[N]2(Cc2ccccc2)Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2O1)N([SiH](C)C)[SiH](C)C.O1CCCC1.O(CC)CC
Title of publication	The Role of Neutral Donor Ligands in the Isoselective Ring-Opening Polymerization of rac-β-Butyrolactone
Authors of publication	Dong, Xiang; Robinson, Jerome
Journal of publication	Chemical Science
Year of publication	2020
a	17.0458 ± 0.0016 Å
b	16.5877 ± 0.0016 Å
c	19.5942 ± 0.0017 Å
α	90°
β	112.851 ± 0.003°
γ	90°
Cell volume	5105.5 ± 0.8 Å³
Cell temperature	173 K
Ambient diffraction temperature	173.2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0847
Residual factor for significantly intense reflections	0.0527
Weighted residual factors for significantly intense reflections	0.0906
Weighted residual factors for all reflections included in the refinement	0.1021
Goodness-of-fit parameter for all reflections included in the refinement	1.022
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
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1558609.cif
254368	2020-07-17	cif/ Adding structures of 1558609, 1558610, 1558611 via cif-deposit CGI script.	1558609.cif