Crystallography Open Database

Information card for entry 7242483

Preview

Coordinates	7242483.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H42 Br2 Zr
Calculated formula	C32 H42 Br2 Zr
SMILES	[cH]12[c]3([c]4([c]56[c]1(c(c(c(c5C)C)C)C)[Zr]15782346([cH]2[c]1([c]5([c]18c(c(c(c([c]721)C)C)C)C)CC)C)(Br)Br)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	16.0449 ± 0.0001 Å
b	17.5436 ± 0.0001 Å
c	20.4435 ± 0.0001 Å
α	90°
β	90°
γ	90°
Cell volume	5754.54 ± 0.06 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0314
Residual factor for significantly intense reflections	0.0293
Weighted residual factors for significantly intense reflections	0.0774
Weighted residual factors for all reflections included in the refinement	0.0794
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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.	7242483.cif