Information card for entry 7028076

Structure parameters

• Formula: C22 H23 S4 Ti Tl
• Calculated formula: C22 H23 S4 Ti Tl
• SMILES: [Tl+].[Ti]123456(Sc7c(S1)cccc7)(Sc1c(S2)cccc1)[c]1([c]3([c]4([c]5([c]61C)C)C)C)C
• Title of publication: Synthesis and characterisation of derivatives of monocyclopentadienylbis(arene-1,2-dithiolato)titanium(IV); crystal structures of M[Ti(η5-C5Me5)(1,2-S2C6H4)2] [M = Tl or N(PPh3)2]
• Authors of publication: Spence, Malcolm A.; Rosair, Georgina M.; Lindsell, W. Edward
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 1998
• Journal issue: 10
• Pages of publication: 1581
• a: 12.2824 ± 0.0009 Å
• b: 13.9012 ± 0.001 Å
• c: 15.6661 ± 0.0012 Å
• α: 70.396 ± 0.005°
• β: 68.067 ± 0.008°
• γ: 84.155 ± 0.006°
• Cell volume: 2336.6 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0991
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for all reflections: 0.1274
• Weighted residual factors for significantly intense reflections: 0.0839
• Goodness-of-fit parameter for all reflections: 1.009
• Goodness-of-fit parameter for significantly intense reflections: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No