Crystallography Open Database

Information card for entry 4074619

Preview

Coordinates	4074619.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H36 N2 O Zr
Calculated formula	C30 H36 N2 O Zr
SMILES	[Zr]123456789%10([O]=C(N1C(C(=C9CCC)CCC)(C#N)CCC)c1ccccc1)([cH]1[cH]2[cH]3[cH]4[cH]51)[cH]1[cH]%10[cH]6[cH]7[cH]81
Title of publication	Direct Reaction of Aroyl Cyanides with Azazirconacyclopentadienes: Synthesis and Structural Characterization of Stabilized Azazirconacyclopentenes
Authors of publication	Liu, Yuanhong; Yan, Bin
Journal of publication	Organometallics
Year of publication	2006
Journal volume	25
Journal issue	2
Pages of publication	544
a	16.8549 ± 0.0016 Å
b	37.45 ± 0.004 Å
c	8.5661 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	5407.1 ± 0.9 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.1022
Residual factor for significantly intense reflections	0.0463
Weighted residual factors for significantly intense reflections	0.1075
Weighted residual factors for all reflections included in the refinement	0.145
Goodness-of-fit parameter for all reflections included in the refinement	0.829
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
178635 (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 4/07/46.	4074619.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4074619.cif
48611	2012-03-27	../uploads/cif-deposit/cod/cif Adding structures of 4074619 via cif-deposit CGI script.	4074619.cif