Crystallography Open Database

Information card for entry 1568290

Preview

Coordinates	1568290.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H55 N2 Sc Si3
Calculated formula	C33 H55 N2 Sc Si3
SMILES	[c]12([c]34[c]5(cccc3)[c]36cccc[c]13[Sc]2456(=C1N(C=CN1C(C)C)C(C)C)(C[Si](C)(C)C)C[Si](C)(C)C)[Si](C)(C)C
Title of publication	Polymerization of α-olefins and their copolymerization with ethylene by half-sandwich scandium catalysts with an N-heterocyclic carbene ligand
Authors of publication	Wang, Yinran; Huang, Lin; Hou, Zhaomin; Guo, Fang
Journal of publication	Polymer Chemistry
Year of publication	2023
Journal volume	14
Journal issue	7
Pages of publication	828 - 838
a	11.6387 ± 0.0008 Å
b	17.0971 ± 0.0012 Å
c	19.0816 ± 0.0012 Å
α	90°
β	93.598 ± 0.002°
γ	90°
Cell volume	3789.5 ± 0.4 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1212
Residual factor for significantly intense reflections	0.0858
Weighted residual factors for significantly intense reflections	0.1375
Weighted residual factors for all reflections included in the refinement	0.1517
Goodness-of-fit parameter for all reflections included in the refinement	1.187
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
281611 (current)	2023-03-04	cif/ Updating files of 1568288, 1568289, 1568290 Original log message: Adding full bibliography for 1568288--1568290.cif.	1568290.cif
280413	2023-01-18	cif/ Adding structures of 1568288, 1568289, 1568290 via cif-deposit CGI script.	1568290.cif