Crystallography Open Database

Information card for entry 4069691

Preview

Coordinates	4069691.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H32 Cl2 N2 Zr
Calculated formula	C24 H32 Cl2 N2 Zr
SMILES	[Zr]12345678(Cl)(Cl)([c]9([cH]4[cH]3[cH]2[cH]19)C(=C)N1CCCCC1)[c]1([cH]8[cH]7[cH]6[cH]51)C(=C)N1CCCCC1
Title of publication	Synthesis of an Amino-Functionalizedansa-Zirconocene by Intramolecular Photochemical Enamine [2+2]Cycloaddition
Authors of publication	Tumay, Tülay Aslı; Kehr, Gerald; Fröhlich, Roland; Erker, Gerhard
Journal of publication	Organometallics
Year of publication	2009
Journal volume	28
Journal issue	15
Pages of publication	4513
a	10.5561 ± 0.0002 Å
b	10.9379 ± 0.0002 Å
c	12.3165 ± 0.0003 Å
α	86.038 ± 0.001°
β	68.639 ± 0.001°
γ	63.421 ± 0.001°
Cell volume	1176.88 ± 0.04 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0954
Residual factor for significantly intense reflections	0.0494
Weighted residual factors for significantly intense reflections	0.1085
Weighted residual factors for all reflections included in the refinement	0.1493
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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
178585 (current)	2016-03-21	cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/96.	4069691.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4069691.cif
40392	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4069691 via cif-deposit CGI script.	4069691.cif