Crystallography Open Database

Information card for entry 4082194

Preview

Coordinates	4082194.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Cp*Ti{PhC(NiPr)2}{OC(NOtBu)N(Tol)C(NTol)O}
Formula	C43 H57 N5 O3 Ti
Calculated formula	C43 H57 N5 O3 Ti
SMILES	[Ti]123456(O/C(=N/OC(C)(C)C)N(/C(=N/c7ccc(cc7)C)O1)c1ccc(cc1)C)([N](=C(N2C(C)C)c1ccccc1)C(C)C)[c]1([c]6([c]5([c]4([c]31C)C)C)C)C
Title of publication	Synthesis and Reactions of a Cyclopentadienyl-Amidinate Titaniumtert-Butoxyimido Compound
Authors of publication	Groom, Laura R.; Schwarz, Andrew D.; Nova, Ainara; Clot, Eric; Mountford, Philip
Journal of publication	Organometallics
Year of publication	2013
Journal volume	32
Journal issue	24
Pages of publication	7520
a	10.8924 ± 0.0004 Å
b	11.4025 ± 0.0004 Å
c	18.6552 ± 0.0006 Å
α	72.928 ± 0.003°
β	79.432 ± 0.003°
γ	68.018 ± 0.003°
Cell volume	2046.8 ± 0.13 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0468
Residual factor for significantly intense reflections	0.0413
Weighted residual factors for all reflections	0.0465
Weighted residual factors for significantly intense reflections	0.0438
Weighted residual factors for all reflections included in the refinement	0.0431
Goodness-of-fit parameter for all reflections included in the refinement	1.0661
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4082194.cif
92229	2014-01-12	cif/ Adding structures of 4082193, 4082194, 4082195, 4082196, 4082197, 4082198, 4082199, 4082200 via cif-deposit CGI script.	4082194.cif