Crystallography Open Database

Information card for entry 1559116

Preview

Coordinates	1559116.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C65 H87 In N2 O4 P2
Calculated formula	C65 H87 In N2 O4 P2
SMILES	c12c(cc(cc1P(c1ccccc1)(c1ccccc1)=[N]1CC(C)(C)C[N]3=P(c4ccccc4)(c4ccccc4)c4c(c(cc(c4)C(C)(C)C)C(C)(C)C)O[In]13(O2)OC(C)(C)C)C(C)(C)C)C(C)(C)C.C1COCC1
Title of publication	Indium phosphasalen catalysts showing high isoselectivity and activity in racemic lactide and lactone ring opening polymerizations
Authors of publication	Yuntawattana, Nattawut; McGuire, Thomas M.; Durr, Christopher B.; Buchard, Antoine; Williams, Charlotte K.
Journal of publication	Catalysis Science & Technology
Year of publication	2020
Journal volume	10
Journal issue	21
Pages of publication	7226 - 7239
a	20.6809 ± 0.0002 Å
b	18.5748 ± 0.0002 Å
c	15.7154 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	6036.97 ± 0.12 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0291
Residual factor for significantly intense reflections	0.027
Weighted residual factors for significantly intense reflections	0.0692
Weighted residual factors for all reflections included in the refinement	0.0707
Goodness-of-fit parameter for all reflections included in the refinement	1.067
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
259602 (current)	2020-12-06	cif/ Updating files of 1559113, 1559114, 1559115, 1559116, 1559117, 1559118 Original log message: Adding full bibliography for 1559113--1559118.cif.	1559116.cif
256547	2020-09-19	cif/ Adding structures of 1559113, 1559114, 1559115, 1559116, 1559117, 1559118 via cif-deposit CGI script.	1559116.cif