Crystallography Open Database

Information card for entry 7103780

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Structure parameters

Formula	C30 H37 N O4 Ti
Calculated formula	C30 H37 N O4 Ti
SMILES	[Ti]123(Oc4c(cc(cc4C[N]3(Cc3c(O1)c(cc(c3)C)C)Cc1c(O2)c(cc(c1)C)C)C)C)OC(C)C
Title of publication	Synthesis, Structure and Catalytic Activity of an Air-Stable Titanium Triflate Supported by an Amine Tris(phenolate) Ligand.
Authors of publication	S.D.Bull; M.G.Davidson; A.L.Johnson; D.E.E.Robinson; M.F.Mahon
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2003
a	13.076 ± 0.0001 Å
b	14.2 ± 0.0002 Å
c	16.472 ± 0.0003 Å
α	82.17 ± 0.001°
β	88.758 ± 0.001°
γ	62.785 ± 0.001°
Cell volume	2691.7 ± 0.07 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 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	0.0803
Residual factor for significantly intense reflections	0.05
Weighted residual factors for significantly intense reflections	0.1181
Weighted residual factors for all reflections included in the refinement	0.1306
Goodness-of-fit parameter for all reflections included in the refinement	1.024
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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