Crystallography Open Database

Information card for entry 4088683

Preview

Coordinates	4088683.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15.5 H22 Zr
Calculated formula	C15.5 H22 Zr
SMILES	[Zr]123456789([c]%10([c]1([c]2([c]13[c]4([c]5([c]6([c]7%101)C)C)C)C)C)C)[CH3][Zr]1234567(C8)([CH3]9)[c]8([c]1([c]2([c]13[c]4([c]5([c]6([c]781)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	11.3802 ± 0.0001 Å
b	19.2215 ± 0.0002 Å
c	13.2547 ± 0.0002 Å
α	90°
β	103.283 ± 0.0007°
γ	90°
Cell volume	2821.83 ± 0.06 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0532
Residual factor for significantly intense reflections	0.0422
Weighted residual factors for all reflections	0.102
Weighted residual factors for significantly intense reflections	0.0907
Weighted residual factors for all reflections included in the refinement	0.102
Goodness-of-fit parameter for all reflections included in the refinement	0.8703
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.	4088683.cif