Crystallography Open Database

Information card for entry 1549856

Preview

Coordinates	1549856.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H49 Cl2 N Si Ti
Calculated formula	C32 H49 Cl2 N Si Ti
SMILES	[Ti]12345(Cl)(Cl)N([Si]([c]61[c]2([c]3([c]14c(c(c(c([c]561)C)C)C)C)C)C)(C)C)c1ccc(cc1)C(C)(C)C.CCCCC
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	9.966 ± 0.0002 Å
b	12.4507 ± 0.0004 Å
c	15.2615 ± 0.0004 Å
α	112.445 ± 0.003°
β	108.902 ± 0.002°
γ	90.786 ± 0.002°
Cell volume	1635.29 ± 0.09 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 0.5 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.043
Residual factor for significantly intense reflections	0.0403
Weighted residual factors for significantly intense reflections	0.1148
Weighted residual factors for all reflections included in the refinement	0.1188
Goodness-of-fit parameter for all reflections included in the refinement	0.947
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
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.	1549856.cif
210199	2018-08-29	cif/ Adding structures of 1549855, 1549856, 1549857 via cif-deposit CGI script.	1549856.cif