Crystallography Open Database

Information card for entry 7242487

Preview

Coordinates	7242487.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H38 Br2 Zr
Calculated formula	C30 H38 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)C)C)(Br)Br)C)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	12.4928 ± 0.0001 Å
b	14.8315 ± 0.0001 Å
c	14.5898 ± 0.0001 Å
α	90°
β	98.31°
γ	90°
Cell volume	2674.92 ± 0.03 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
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	0.0346
Residual factor for significantly intense reflections	0.0288
Weighted residual factors for significantly intense reflections	0.0702
Weighted residual factors for all reflections included in the refinement	0.0723
Goodness-of-fit parameter for all reflections included in the refinement	1.054
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
263202 (current)	2021-03-20	cif/ Adding structures of 7242483, 7242484, 7242485, 7242486, 7242487, 7242488, 7242489, 7242490 via cif-deposit CGI script.	7242487.cif