Crystallography Open Database

Information card for entry 1549857

Preview

Coordinates	1549857.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H31 Cl2 N Si Ti
Calculated formula	C20 H31 Cl2 N Si Ti
SMILES	[c]123[c]4([c]5([c]67c(c(c(c([c]16[Ti]3457(N(C(C)C)[Si]2(C)C)(Cl)Cl)C)C)C)C)C)C
Title of publication	Group 4 permethylindenyl constrained geometry complexes for ethylene polymerisation catalysis
Authors of publication	Williams, Thomas J.; Buffet, Jean-Charles; Turner, Zoë R.; O'Hare, Dermot
Journal of publication	Catalysis Science & Technology
Year of publication	2018
Journal volume	8
Journal issue	21
Pages of publication	5454
a	11.5225 ± 0.0002 Å
b	12.9843 ± 0.0002 Å
c	15.2891 ± 0.0002 Å
α	90°
β	104.979 ± 0.002°
γ	90°
Cell volume	2209.7 ± 0.06 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150.01 ± 0.1 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	0.0337
Residual factor for significantly intense reflections	0.0302
Weighted residual factors for significantly intense reflections	0.0897
Weighted residual factors for all reflections included in the refinement	0.0937
Goodness-of-fit parameter for all reflections included in the refinement	0.956
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
227975 (current)	2019-11-17	cif/ Updating files of 1549855, 1549856, 1549857 Original log message: Adding full bibliography for 1549855--1549857.cif.	1549857.cif
210199	2018-08-29	cif/ Adding structures of 1549855, 1549856, 1549857 via cif-deposit CGI script.	1549857.cif