Crystallography Open Database

Information card for entry 4075420

Preview

Coordinates	4075420.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C64 H64 Cl2 O2 Zr2
Calculated formula	C64 H64 Cl2 O2 Zr2
SMILES	c1(c(c2ccccc2cc1)c1c(O[Zr]23456789%10(Cl)[c]%11([cH]3[cH]5[c]7([cH]9%11)C(=C)C)[C@@]3([C@]([c]52[cH]%10[c]8([cH]6[cH]45)C(=C)C)(CC3)C)C)ccc2c1cccc2)O[Zr]123456789(Cl)[cH]%10[cH]2[c]3([cH]8[c]4%10[C@@]2([C@]([c]35[cH]9[c]7([cH]6[cH]13)C(=C)C)(CC2)C)C)C(=C)C
Title of publication	[2+2]-Cycloaddition and Subsequentmeso/racansa-Metallocene Interconversion by Photolysis of a Bis(1,3-dialkenylcyclopentadienyl)zirconium Complex
Authors of publication	Paradies, Jan; Fröhlich, Roland; Kehr, Gerald; Erker, Gerhard
Journal of publication	Organometallics
Year of publication	2006
Journal volume	25
Journal issue	16
Pages of publication	3920
a	12.264 ± 0.001 Å
b	16.982 ± 0.001 Å
c	25.395 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	5288.9 ± 0.6 Å³
Cell temperature	198 ± 2 K
Ambient diffraction temperature	198 ± 2 K
Number of distinct elements	5
Space group number	56
Hermann-Mauguin space group symbol	P c c n
Hall space group symbol	-P 2ab 2ac
Residual factor for all reflections	0.1148
Residual factor for significantly intense reflections	0.0569
Weighted residual factors for significantly intense reflections	0.1366
Weighted residual factors for all reflections included in the refinement	0.1607
Goodness-of-fit parameter for all reflections included in the refinement	1.045
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
178643 (current)	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/54.	4075420.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4075420.cif
49230	2012-03-27	../uploads/cif-deposit/cod/cif Adding structures of 4075420 via cif-deposit CGI script.	4075420.cif