Crystallography Open Database

Information card for entry 4088686

Preview

Coordinates	4088686.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H32 Zr
Calculated formula	C28 H32 Zr
SMILES	[Zr]1234567([c]8([c]1([c]2([c]13[c]4([c]5([c]6([c]781)C)C)C)C)C)C)(Cc1ccccc1)Cc1ccccc1
Title of publication	Zirconium and Hafnium Permethylpentalene Compounds
Authors of publication	Chadwick, F. Mark; Cooper, Robert T.; O’Hare, Dermot
Journal of publication	Organometallics
Year of publication	2016
Journal volume	35
Journal issue	12
Pages of publication	2092
a	10.2282 ± 0.0002 Å
b	16.256 ± 0.0004 Å
c	13.7689 ± 0.0004 Å
α	90°
β	100.696 ± 0.0009°
γ	90°
Cell volume	2249.57 ± 0.1 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	3
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	0.0542
Residual factor for significantly intense reflections	0.038
Weighted residual factors for all reflections	0.11
Weighted residual factors for significantly intense reflections	0.0913
Weighted residual factors for all reflections included in the refinement	0.11
Goodness-of-fit parameter for all reflections included in the refinement	0.93
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
237762 (current)	2019-11-24	cif/ Adding structures of 4088679, 4088680, 4088681, 4088682, 4088683, 4088684, 4088685, 4088686 via cif-deposit CGI script.	4088686.cif