Crystallography Open Database

Information card for entry 4113102

Preview

Coordinates	4113102.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H16 Br2 Zr
Calculated formula	C13 H16 Br2 Zr
SMILES	[Zr]12345678(Br)(Br)([CH]9=[CH]1[CH]2=[CH]3C4C9(C)C)[cH]1[cH]5[cH]6[cH]7[cH]81
Title of publication	Pentadienyls vs Cyclopentadienyls and Reversal of Metal-Ligand Bonding Affinity with Metal Oxidation State: Synthesis, Molecular Structures, and Electronic Structures of High-Valent Zirconium Pentadienyl Complexes
Authors of publication	Asha Rajapakshe; Nadine E. Gruhn; Dennis L. Lichtenberger; Rehan Basta; Atta M. Arif; Richard D. Ernst
Journal of publication	Journal of the American Chemical Society
Year of publication	2004
Journal volume	126
Pages of publication	14105 - 14116
a	6.8198 ± 0.0003 Å
b	9.4658 ± 0.0007 Å
c	11.7016 ± 0.0008 Å
α	91.077 ± 0.003°
β	103.919 ± 0.004°
γ	104.246 ± 0.004°
Cell volume	708.22 ± 0.08 Å³
Cell temperature	150 ± 1 K
Ambient diffraction temperature	150 ± 1 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0766
Residual factor for significantly intense reflections	0.0573
Weighted residual factors for significantly intense reflections	0.1539
Weighted residual factors for all reflections included in the refinement	0.1683
Goodness-of-fit parameter for all reflections included in the refinement	1.088
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
178902 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/31.	4113102.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4113102.cif
65523	2012-09-05	cif/ Adding structures of 4113102 via cif-deposit CGI script.	4113102.cif