Crystallography Open Database

Information card for entry 7063458

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Coordinates	7063458.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H47 N3 S Ti
Calculated formula	C39 H47 N3 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
Journal volume	48
Journal issue	42
Pages of publication	18066 - 18074
a	11.6805 ± 0.0006 Å
b	12.0032 ± 0.0006 Å
c	12.9169 ± 0.0007 Å
α	92.218 ± 0.003°
β	107.971 ± 0.003°
γ	109.627 ± 0.002°
Cell volume	1601.95 ± 0.15 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0357
Residual factor for significantly intense reflections	0.0283
Weighted residual factors for significantly intense reflections	0.0773
Weighted residual factors for all reflections included in the refinement	0.0812
Goodness-of-fit parameter for all reflections included in the refinement	1.045
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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