Crystallography Open Database

Information card for entry 4116575

Preview

Coordinates	4116575.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	[3,6-di-tert-butyl-9,10-dimethylbicyclo[6.3.0]undec-4-en-(5-1,8- 11-dienyl)][ 3: 4-1,2-dimethyl-3,4- dimethylenecyclopentenyl]titanium(II)
Formula	C30 H44 Ti
Calculated formula	C30 H44 Ti
SMILES	[Ti]123456789%10([C]%11([C]1(C2([C]3(=[CH]4%11)C)C)=[CH2]6)=[CH2]5)[c]1([c]7([c]28[c]9([cH]%101)C[C@H](C=C[C@@H](C2)C(C)(C)C)C(C)(C)C)C)C.[Ti]123456789%10([C]%11([C]1(C2([C]3(=[CH]4%11)C)C)=[CH2]6)=[CH2]5)[c]1([c]7([c]28[c]9([cH]%101)C[C@@H](C=C[C@H](C2)C(C)(C)C)C(C)(C)C)C)C
Title of publication	Novel Addition Reactions of 2,2,7,7-Tetramethyl-3,5-octadiyne to the Methyl Groups of a η5-Pentamethylcyclopentadienyl Ligand
Authors of publication	Michal Horáček; Petr Štěpnička; Róbert Gyepes; Ivana Císařová; Miroslav Polášek; Karel Mach; Paul-Michael Pellny; 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	10638 - 10639
a	12.39 ± 0.002 Å
b	11.8747 ± 0.0008 Å
c	18.655 ± 0.002 Å
α	90°
β	91.79 ± 0.01°
γ	90°
Cell volume	2743.3 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
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	0.0726
Residual factor for significantly intense reflections	0.0409
Weighted residual factors for significantly intense reflections	0.1053
Weighted residual factors for all reflections included in the refinement	0.1175
Goodness-of-fit parameter for all reflections included in the refinement	1.032
Diffraction radiation wavelength	0.71069 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.	4116575.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.	4116575.cif
72701	2013-01-26	cif/ Adding structures of 4116575 via cif-deposit CGI script.	4116575.cif