Crystallography Open Database

Information card for entry 4073740

Preview

Coordinates	4073740.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C41 H33 P Zr
Calculated formula	C41 H33 P Zr
SMILES	[Zr]12345678(C(=C(\P(c9ccccc9)c9ccccc9)C#Cc9ccccc9)\c9ccccc9)(C#CC)([cH]9[cH]4[cH]3[cH]2[cH]19)[cH]1[cH]5[cH]6[cH]7[cH]81
Title of publication	Formation and Structural and Dynamic Features of Atropisomeric η2-Iminoacyl Zirconium Complexes
Authors of publication	Spies, Patrick; Kehr, Gerald; Kehr, Seda; Fröhlich, Roland; Erker, Gerhard
Journal of publication	Organometallics
Year of publication	2007
Journal volume	26
Journal issue	23
Pages of publication	5612
a	8.291 ± 0.001 Å
b	25.129 ± 0.001 Å
c	15.434 ± 0.001 Å
α	90°
β	92.97 ± 0.01°
γ	90°
Cell volume	3211.3 ± 0.5 Å³
Cell temperature	198 ± 2 K
Ambient diffraction temperature	198 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0475
Residual factor for significantly intense reflections	0.0358
Weighted residual factors for significantly intense reflections	0.0861
Weighted residual factors for all reflections included in the refinement	0.0921
Goodness-of-fit parameter for all reflections included in the refinement	1.057
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
178626 (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 4/07/37.	4073740.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4073740.cif
47256	2012-03-23	cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories.	4073740.cif
46518	2012-03-21	../uploads/cif-deposit/cod/cif Adding structures of 4073740 via cif-deposit CGI script.	4073740.cif