Information card for entry 7101995

Structure parameters

• Common name: 05242
• Formula: C46 H40 N2 O4 P2 S2 Ti
• Calculated formula: C46 H40 N2 O4 P2 S2 Ti
• SMILES: [Ti]1([S]=C(S1)N1CCCCC1)(C#[O])(C#[O])(C#[O])C#[O].P(=N[P+](c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• 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: 9.8175 ± 0.0008 Å
• b: 22.0718 ± 0.0017 Å
• c: 19.6526 ± 0.0016 Å
• α: 90°
• β: 91.192 ± 0.001°
• γ: 90°
• Cell volume: 4257.6 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0574
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.0869
• Weighted residual factors for all reflections included in the refinement: 0.0928
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No