Crystallography Open Database

Information card for entry 1557729

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Coordinates	1557729.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Dichlorobis(eta5-cyclopentadienyl)zirconium(IV) [Zr(C9H7)2Cl2]
Formula	C18 H14 Cl2 Zr
Calculated formula	C18 Cl2 Zr
SMILES	[Zr]12345678(Cl)(Cl)([c]9%10[c]4([cH]3[cH]2[cH]19)cccc%10)[c]12[c]8([cH]7[cH]6[cH]51)cccc2
Title of publication	Low-Temperature Crystal Structures of Dichlorobis(eta5-indenyl)zirconium(IV) at 153 K and Dichlorobis(eta5-cyclopentadienyl)zirconium(IV) at 193 K
Authors of publication	Repo, Timo; Klinga, Martti; Mutikainen, Ilpo; Su, Yincai; Leskela, Markku; Polamo, Mika
Journal of publication	Acta Chemica Scandinavica
Year of publication	1996
Journal volume	50
Pages of publication	1116 - 1120
a	19.363 ± 0.012 Å
b	6.968 ± 0.004 Å
c	11.867 ± 0.006 Å
α	90°
β	104.62 ± 0.04°
γ	90°
Cell volume	1549.3 ± 1.6 Å³
Ambient diffraction temperature	153 K
Number of distinct elements	4
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0373
Residual factor for significantly intense reflections	0.0355
Weighted residual factors for significantly intense reflections	0.0884
Weighted residual factors for all reflections included in the refinement	0.0903
Goodness-of-fit parameter for all reflections included in the refinement	1.087
Diffraction radiation probe	x-ray
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
249999 (current)	2020-04-03	cif/ Adding structures of 1557729 via cif-deposit CGI script.	1557729.cif