Crystallography Open Database

Information card for entry 4088682

Preview

Coordinates	4088682.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H28 Zr
Calculated formula	C20 H28 Zr
SMILES	[c]12([c]3([c]4([c]56[c]7([c]8([c]9([c]15[Zr]15%10%112346789(C[CH]1=[CH2]5)C[CH]%11=[CH2]%10)C)C)C)C)C)C
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	7.5632 ± 0.0002 Å
b	8.7831 ± 0.0003 Å
c	14.0811 ± 0.0005 Å
α	95.1349 ± 0.0012°
β	99.086 ± 0.0014°
γ	108.575 ± 0.0015°
Cell volume	865.71 ± 0.05 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0494
Residual factor for significantly intense reflections	0.0399
Weighted residual factors for all reflections	0.1105
Weighted residual factors for significantly intense reflections	0.0974
Weighted residual factors for all reflections included in the refinement	0.1105
Goodness-of-fit parameter for all reflections included in the refinement	0.8835
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.	4088682.cif