Crystallography Open Database

Information card for entry 7027716

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Coordinates	7027716.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45 H86 O13 Si8 Ti
Calculated formula	C44.98 H85.98 O13 Si8 Ti
Title of publication	Synthesis and characterisation of titanium silasesquioxane complexes: soluble models for the active site in titanium silicate epoxidation catalysts †
Authors of publication	Crocker, Mark; Herold, Ruud H. M.; Orpen, A. Guy; Overgaag, Martijn T. A.
Journal of publication	Journal of the Chemical Society, Dalton Transactions
Year of publication	1999
Journal issue	21
Pages of publication	3791
a	16.955 ± 0.004 Å
b	16.955 ± 0.004 Å
c	17.853 ± 0.006 Å
α	90°
β	90°
γ	120°
Cell volume	4445 ± 2 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	148
Hermann-Mauguin space group symbol	R -3 :H
Hall space group symbol	-R 3
Residual factor for all reflections	0.1535
Residual factor for significantly intense reflections	0.1071
Weighted residual factors for all reflections	0.3075
Weighted residual factors for significantly intense reflections	0.2692
Goodness-of-fit parameter for all reflections	1.397
Goodness-of-fit parameter for significantly intense reflections	1.655
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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