Crystallography Open Database

Information card for entry 7242486

Preview

Coordinates	7242486.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H56 Zr
Calculated formula	C46 H56 Zr
SMILES	[cH]12[c]3([c]4([c]56c(c(c(c([c]15[Zr]15782346([cH]2[c]1([c]5([c]18[c]72c(c(c(c1C)C)C)C)CC)C)(Cc1ccccc1)Cc1ccccc1)C)C)C)C)CC)C
Title of publication	Synthesis of zirconocene complexes and their use in slurry-phase polymerisation of ethylene
Authors of publication	Angpanitcharoen, Phakpoom; Lamb, Jessica V.; Buffet, Jean-Charles; Turner, Zoë R.; O'Hare, Dermot
Journal of publication	RSC Advances
Year of publication	2021
Journal volume	11
Journal issue	19
Pages of publication	11529 - 11535
a	14.3118 ± 0.0002 Å
b	13.6443 ± 0.0002 Å
c	20.5174 ± 0.0004 Å
α	90°
β	109.185 ± 0.002°
γ	90°
Cell volume	3784.01 ± 0.12 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150.01 ± 0.1 K
Number of distinct elements	3
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	0.032
Residual factor for significantly intense reflections	0.0277
Weighted residual factors for significantly intense reflections	0.0708
Weighted residual factors for all reflections included in the refinement	0.0754
Goodness-of-fit parameter for all reflections included in the refinement	1.049
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
263202 (current)	2021-03-20	cif/ Adding structures of 7242483, 7242484, 7242485, 7242486, 7242487, 7242488, 7242489, 7242490 via cif-deposit CGI script.	7242486.cif