Crystallography Open Database

Information card for entry 7063457

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Coordinates	7063457.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H54 F6 N6 O11 S4 Ti2
Calculated formula	C42 H54 F6 N6 O11 S4 Ti2
Title of publication	Syntheses and Coordination Chemistry of Thiosemicarbazone-based Titanium Complexes
Authors of publication	Schwitalla, Kevin; Claußen, Marie; Schmidtmann, Marc; Beckhaus, Rüdiger
Journal of publication	New Journal of Chemistry
Year of publication	2024
a	13.7863 ± 0.0007 Å
b	22.5048 ± 0.0013 Å
c	17.5439 ± 0.001 Å
α	90°
β	105.069 ± 0.002°
γ	90°
Cell volume	5256 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
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	0.0634
Residual factor for significantly intense reflections	0.0556
Weighted residual factors for significantly intense reflections	0.1387
Weighted residual factors for all reflections included in the refinement	0.1434
Goodness-of-fit parameter for all reflections included in the refinement	1.113
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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