Crystallography Open Database

Information card for entry 4087634

Preview

Coordinates	4087634.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H73 Fe O3 S2 Y
Calculated formula	C54 H73 Fe O3 S2 Y
SMILES	[Y]123([S](Cc4c(O2)c(cc(c4)C(C)(C)C)C(C)(C)C)[c]24[Fe]56789%10%11([cH]2[cH]5[cH]6[cH]47)[c]2([S]1Cc1c(O3)c(cc(c1)C(C)(C)C)C(C)(C)C)[cH]8[cH]9[cH]%10[cH]%112)Oc1c(cccc1C(C)(C)C)C(C)(C)C
Title of publication	Highly Active Yttrium Catalysts for the Ring-Opening Polymerization of ε-Caprolactone and δ-Valerolactone
Authors of publication	Wang, Xinke; Brosmer, Jonathan L.; Thevenon, Arnaud; Diaconescu, Paula L.
Journal of publication	Organometallics
Year of publication	2015
Journal volume	34
Journal issue	19
Pages of publication	4700
a	10.523 ± 0.004 Å
b	26.078 ± 0.009 Å
c	20.629 ± 0.007 Å
α	90°
β	95.561 ± 0.004°
γ	90°
Cell volume	5634 ± 3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.07
Residual factor for significantly intense reflections	0.0603
Weighted residual factors for significantly intense reflections	0.1548
Weighted residual factors for all reflections included in the refinement	0.1606
Goodness-of-fit parameter for all reflections included in the refinement	1.079
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
236892 (current)	2019-11-24	cif/ Adding structures of 4087633, 4087634, 4087635, 4087636 via cif-deposit CGI script.	4087634.cif