Crystallography Open Database

Information card for entry 4069692

Preview

Coordinates	4069692.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H24 Cl2 N2 Zr
Calculated formula	C18 H24 Cl2 N2 Zr
SMILES	[Zr]123456789(Cl)(Cl)[c]%10([cH]1[cH]2[cH]3[cH]4%10)C1(CCC1([c]15[cH]6[cH]7[cH]8[cH]91)N(C)C)N(C)C
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	13.6056 ± 0.0002 Å
b	15.4198 ± 0.0002 Å
c	17.3531 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	3640.6 ± 0.1 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0576
Residual factor for significantly intense reflections	0.0342
Weighted residual factors for significantly intense reflections	0.0728
Weighted residual factors for all reflections included in the refinement	0.0817
Goodness-of-fit parameter for all reflections included in the refinement	1.02
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.	4069692.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4069692.cif
40393	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4069692 via cif-deposit CGI script.	4069692.cif