Crystallography Open Database

Information card for entry 4311930

4311929 << 4311930 >> 4311931

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Structure parameters

Common name	2-(Diphenylmethyl)-4,6-tert-butylphenoxytitanatrane
Formula	C33 H43 N O4 Ti
Calculated formula	C33 H43 N O4 Ti
SMILES	[Ti]123(Oc4c(cc(cc4C(c4ccccc4)c4ccccc4)C(C)(C)C)C(C)(C)C)OCC[N]3(CCO1)CCO2
Title of publication	Titanatranes Derailed: Static and Dynamic Triethanolamine Slippage Induced by Polyphenoxide Chelation
Authors of publication	Aaron G. Maestri; Seth N. Brown
Journal of publication	Inorganic Chemistry
Year of publication	2004
Journal volume	43
Pages of publication	6995 - 7004
a	10.4044 ± 0.0007 Å
b	10.5516 ± 0.0007 Å
c	14.9791 ± 0.001 Å
α	90.943 ± 0.001°
β	102.284 ± 0.001°
γ	104.343 ± 0.001°
Cell volume	1552.56 ± 0.18 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	170 ± 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	0.0652
Residual factor for significantly intense reflections	0.05
Weighted residual factors for all reflections	0.139
Weighted residual factors for significantly intense reflections	0.127
Goodness-of-fit parameter for all reflections	0.984
Goodness-of-fit parameter for significantly intense reflections	1.034
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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