Crystallography Open Database

Information card for entry 4088680

Preview

Coordinates	4088680.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H36 Zr
Calculated formula	C28 H36 Zr
SMILES	[c]12([c]34[c]56[c]7([c]8([c]3(C)[Zr]39%10%11%12%13%14%1524678([c]5([c]1%13C)C)[c]1([c]%15([c]3([c]2%12[c]9([c]%14([c]%10([c]%1112)C)C)C)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	16.522 ± 0.0003 Å
b	16.5205 ± 0.0003 Å
c	18.4637 ± 0.0004 Å
α	90.0147 ± 0.0008°
β	89.9752 ± 0.0008°
γ	117.307 ± 0.0009°
Cell volume	4478.08 ± 0.15 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Ambient diffracton pressure	100 kPa
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	0.1816
Residual factor for significantly intense reflections	0.1315
Weighted residual factors for all reflections	0.1557
Weighted residual factors for significantly intense reflections	0.1479
Weighted residual factors for all reflections included in the refinement	0.1556
Goodness-of-fit parameter for all reflections included in the refinement	1.0521
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.	4088680.cif