Crystallography Open Database

Information card for entry 2311557

Preview

Coordinates	2311557.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	(Diphenylamido-κ<i>N</i>){3-methyl-6-[(4-methylphenyl)(phenylazanidyl)methylidene]cyclohexa-2,4-dien-1-yl-κ^2^<i>N</i>,<i>C</i>^1^}(η^5^-pentamethylcyclopentadienyl)titanium(IV)
Formula	C43 H44 N2 Ti
Calculated formula	C43 H44 N2 Ti
SMILES	[Ti]123456([N](c7ccccc7)=C(c7ccc(cc7)C)[c]76ccc(c[cH]75)C)(N(c5ccccc5)c5ccccc5)[c]5([c]1([c]2([c]3([c]45C)C)C)C)C
Title of publication	Crystal structure of the η<sup>4</sup>-ketimine titanium complex (di-phenyl-amido-κ<i>N</i>){3-methyl-6-[(4-methyl-phen-yl)(phenyl-aza-nid-yl)methyl-idene]cyclo-hexa-2,4-dien-1-yl-κ<sup>2</sup><i>N</i>,<i>C</i><sup>1</sup>}(η<sup>5</sup>-penta-methyl-cyclo-penta-dien-yl)titanium(IV).
Authors of publication	Fischer, Malte; Schmidtmann, Marc; Beckhaus, Rüdiger
Journal of publication	Acta crystallographica. Section E, Crystallographic communications
Year of publication	2018
Journal volume	74
Journal issue	Pt 1
Pages of publication	34 - 37
a	20.0633 ± 0.0004 Å
b	20.0633 ± 0.0004 Å
c	16.8156 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	6768.9 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	114
Hermann-Mauguin space group symbol	P -4 21 c
Hall space group symbol	P -4 2n
Residual factor for all reflections	0.0546
Residual factor for significantly intense reflections	0.0432
Weighted residual factors for significantly intense reflections	0.1031
Weighted residual factors for all reflections included in the refinement	0.1104
Goodness-of-fit parameter for all reflections included in the refinement	1.07
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
245980 (current)	2019-12-25	cif/ Adding structures of 2311557 via cif-deposit CGI script.	2311557.cif