Crystallography Open Database

Information card for entry 4118681

Preview

Coordinates	4118681.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H47 N Ti
Calculated formula	C32 H47 N Ti
SMILES	c1(c(cccc1C(C)C)C(C)C)N=[Ti]12345678([c]9([c]1([c]2([c]3([c]49C)C)C)C)C)[c]1([c]8([c]7([c]6([c]51C)C)C)C)C
Title of publication	Reactions of Titanocene Bis(trimethylsilyl)acetylene Complexes with Carbodiimides: An Experimental and Theoretical Study of Complexation versus C-N Bond Activation
Authors of publication	Martin Haehnel; Martin Ruhmann; Oliver Theilmann; Subhendu Roy; Torsten Beweries; Perdita Arndt; Anke Spannenberg; Alexander Villinger; Eluvathingal D. Jemmis; Axel Schulz; Uwe Rosenthal
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	15979 - 15991
a	10.7229 ± 0.0002 Å
b	16.273 ± 0.0003 Å
c	16.3219 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	2848.07 ± 0.09 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0384
Residual factor for significantly intense reflections	0.0348
Weighted residual factors for significantly intense reflections	0.0928
Weighted residual factors for all reflections included in the refinement	0.0955
Goodness-of-fit parameter for all reflections included in the refinement	1.056
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
178957 (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 4/11/86.	4118681.cif
76233	2013-03-17	cif/ Adding structures of 4118681 via cif-deposit CGI script.	4118681.cif