Information card for entry 7101996

Structure parameters

• Common name: 99185
• Formula: C19 H30 K N O10 S2 Ti
• Calculated formula: C19 H30 K N O10 S2 Ti
• SMILES: [Ti]12([S]=C(S1)N(C)C)(C#[O])(C#[O][K]13456([O]#C2)[O]2CC[O]1CC[O]3CC[O]4CC[O]5CC[O]6CC2)C#[O]
• Title of publication: Zerovalent titanium-sulfur complexes. Novel dithiocarbamato derivatives of Ti(CO)6: [Ti(CO)4(S2CNR2)]-.
• Authors of publication: Jilek, Robert E; Tripepi, Giovanna; Urnezius, Eugenijus; Brennessel, William W; Young, Jr, Victor G; Ellis, John E
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2007
• Journal issue: 25
• Pages of publication: 2639 - 2641
• a: 33.882 ± 0.012 Å
• b: 8.511 ± 0.003 Å
• c: 19.052 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5494 ± 3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0621
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.0865
• Weighted residual factors for all reflections included in the refinement: 0.0931
• Goodness-of-fit parameter for all reflections included in the refinement: 0.982
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No