Crystallography Open Database

Information card for entry 7063459

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Coordinates	7063459.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H52 N4 S Ti
Calculated formula	C44 H52 N4 S Ti
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	23.3583 ± 0.0014 Å
b	10.5011 ± 0.0005 Å
c	30.2781 ± 0.0018 Å
α	90°
β	90°
γ	90°
Cell volume	7426.8 ± 0.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0553
Residual factor for significantly intense reflections	0.0449
Weighted residual factors for significantly intense reflections	0.0909
Weighted residual factors for all reflections included in the refinement	0.0954
Goodness-of-fit parameter for all reflections included in the refinement	1.085
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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