Crystallography Open Database

Information card for entry 4116517

Preview

Coordinates	4116517.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H40 O2 Ti
Calculated formula	C37 H40 O2 Ti
SMILES	[c]12([c]3([c]4([c]5([c]1(C)[Ti]16789%102345C(=C(c2ccccc2)C(=O)O%10)C(=C\c2ccccc2)/C[c]26[c]1([c]9([c]8([c]72C)C)C)C)C)C)C)C
Title of publication	Reactivity of Permethylzirconocene and Permethyltitanocene toward Disubstituted 1,3-Butadiynes: η4- vs η2-Complexation or C-C Coupling with the Permethyltitanocene
Authors of publication	Paul-Michael Pellny; Frank G. Kirchbauer; Vladimir V. Burlakov; Wolfgang Baumann; Anke Spannenberg; Uwe Rosenthal
Journal of publication	Journal of the American Chemical Society
Year of publication	1999
Journal volume	121
Pages of publication	8313 - 8323
a	17.064 ± 0.003 Å
b	8.838 ± 0.002 Å
c	21.308 ± 0.004 Å
α	90°
β	107.7 ± 0.03°
γ	90°
Cell volume	3061.4 ± 1.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0983
Residual factor for significantly intense reflections	0.0452
Weighted residual factors for all reflections	0.0998
Weighted residual factors for significantly intense reflections	0.0885
Goodness-of-fit parameter for all reflections	0.817
Goodness-of-fit parameter for significantly intense reflections	1.053
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
178936 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/65.	4116517.cif
134621	2015-04-02	The 'cif_fix_values' script with an option '--fix-only-weighting-scheme' and 'cif_filter' script were run over CIF files which included an incorrect value of the data item '_refine_ls_weighting_scheme'. Read the log for more details. There were more than 18k CIF files with values to modify. Usually these incorrect values include comment with formulas, but values of this data item must be an enumerator. The script creates new data item '_refine_ls_weighting_details' to store these comments with formulas, and writes the enumerator 'calc' as a value of data item '_refine_ls_weighting_scheme'. There exists some exceptions in the script.	4116517.cif
72636	2013-01-23	cif/ Adding structures of 4116517 via cif-deposit CGI script.	4116517.cif