Information card for entry 7013996

Structure parameters

• Formula: C20 H14 Cr N O6 S Ti
• Calculated formula: C20 H14 Cr N O6 S Ti
• SMILES: C1(c2[n](c(cs2)C)[Ti]23456789([cH]%10[cH]2[cH]3[cH]4[cH]5%10)([cH]2[cH]6[cH]7[cH]8[cH]92)[O]=1)[Cr](C#[O])(C#[O])(C#[O])(C#[O])C#[O]
• Title of publication: Anionic Fischer-type carbene complexes as bidentate (N,O) ligands.
• Authors of publication: Raubenheimer, Helgard G.; du Toit, Aletta; du Toit, Maria; An, Jin; van Niekerk, Lizette; Cronje, Stephanie; Esterhuysen, Catharine; Crouch, Andrew M.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2004
• Journal issue: 8
• Pages of publication: 1173 - 1180
• a: 13.4282 ± 0.0003 Å
• b: 11.1154 ± 0.0003 Å
• c: 14.7384 ± 0.0003 Å
• α: 90°
• β: 107.515 ± 0.001°
• γ: 90°
• Cell volume: 2097.86 ± 0.09 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0535
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0877
• Weighted residual factors for all reflections included in the refinement: 0.0942
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No