Crystallography Open Database

Information card for entry 8106568

Preview

Coordinates	8106568.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	chlorido{[3-(η^5^-cyclopentadienyl)-2,2,3-trimethyl-1-phenylbutylidene]\ azanido-κ<i>N</i>}[η^2^(<i>N,O</i>)-<i>N,N</i>-dimethylhydroxylaminato]\ titanium(IV)
Formula	C20 H27 Cl N2 O Ti
Calculated formula	C20 H27 Cl N2 O Ti
SMILES	[Ti]123456(Cl)([c]7([cH]4[cH]3[cH]2[cH]17)C(C)(C)C(C)(C)C(=N5)c1ccccc1)O[N]6(C)C
Title of publication	Crystal structure of chlorido{[3-(η5-cyclopenta-dienyl)-2,2,3-trimethyl-1-phenylbutylidene] azanido-κN}[η2(N,O)-N,N-dimethylhydroxylaminato]titanium(IV), C20H27ClN2OTi
Authors of publication	Večeřa, Miloš; Gyepes, Róbert; Lamač, Martin
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2017
Journal volume	232
Journal issue	3
Pages of publication	457 - 459
a	9.4006 ± 0.0002 Å
b	10.8185 ± 0.0003 Å
c	19.4821 ± 0.0005 Å
α	90°
β	97.941 ± 0.001°
γ	90°
Cell volume	1962.34 ± 0.09 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0317
Residual factor for significantly intense reflections	0.027
Weighted residual factors for significantly intense reflections	0.07
Weighted residual factors for all reflections included in the refinement	0.0731
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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
280557 (current)	2023-01-24	cif/ Adding structures of 8106568 via cif-deposit CGI script.	8106568.cif