Crystallography Open Database

Information card for entry 7113777

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Coordinates	7113777.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C99 H112 O8 Ti4
Calculated formula	C99 H112 O8 Ti4
Title of publication	Titanocene dichloride route to a tetranuclear oxo-bridged monocyclopentadienyl titanium(IV) calix[4]arene complex
Authors of publication	Petrella, Antonella J.; Roberts, Nicholas K.; Raston, Colin L.; Thornton-Pett, Mark; Lamb, Robert N.
Journal of publication	Chemical Communications (Cambridge, United Kingdom)
Year of publication	2003
Journal issue	11
Pages of publication	1238 - 1239
a	35.181 ± 0.0004 Å
b	13.331 ± 0.0002 Å
c	21.826 ± 0.0002 Å
α	90°
β	122.646 ± 0.001°
γ	90°
Cell volume	8619.2 ± 0.2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0589
Residual factor for significantly intense reflections	0.0459
Weighted residual factors for significantly intense reflections	0.1206
Weighted residual factors for all reflections included in the refinement	0.1361
Goodness-of-fit parameter for all reflections included in the refinement	1.034
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Duplicate of	7103665
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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