Crystallography Open Database

Information card for entry 4315521

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Structure parameters

Common name	N(CH2C6H2-2-OH-3-tBu-5-OCH3)3
Chemical name	Tris(2-hydroxy-3-tert-butyl-5-methoxybenzyl)amine
Formula	C36 H51 N O6
Calculated formula	C36 H51 N O6
SMILES	N(Cc1c(O)c(cc(OC)c1)C(C)(C)C)(Cc1c(O)c(cc(OC)c1)C(C)(C)C)Cc1c(O)c(cc(OC)c1)C(C)(C)C
Title of publication	Redox-Active Tripodal Aminetris(aryloxide) Complexes of Titanium(IV)
Authors of publication	Davide Lionetti; Andrew J. Medvecz; Vesela Ugrinova; Mauricio Quiroz-Guzman; Bruce C. Noll; Seth N. Brown
Journal of publication	Inorganic Chemistry
Year of publication	2010
Journal volume	49
Pages of publication	4687 - 4697
a	10.4142 ± 0.0008 Å
b	12.9974 ± 0.001 Å
c	14.0615 ± 0.001 Å
α	73.7099 ± 0.0011°
β	69.065 ± 0.0011°
γ	88.2183 ± 0.0012°
Cell volume	1701.2 ± 0.2 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0559
Residual factor for significantly intense reflections	0.0392
Weighted residual factors for significantly intense reflections	0.0926
Weighted residual factors for all reflections included in the refinement	0.1021
Goodness-of-fit parameter for all reflections included in the refinement	1.049
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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