Information card for entry 7013988

Structure parameters

• Formula: C14 H16 Cr N2 O6 S
• Calculated formula: C14 H16 Cr N2 O6 S
• SMILES: C([Cr](C#[O])(C#[O])(C#[O])(C#[O])C(=O)c1nc(cs1)C)#[O].C[N+](C)(C)C
• 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: 8.4678 ± 0.0001 Å
• b: 10.0587 ± 0.0002 Å
• c: 11.1857 ± 0.0002 Å
• α: 96.489 ± 0.001°
• β: 94.082 ± 0.001°
• γ: 105.554 ± 0.001°
• Cell volume: 906.83 ± 0.03 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.049
• Residual factor for significantly intense reflections: 0.0315
• Weighted residual factors for significantly intense reflections: 0.0734
• Weighted residual factors for all reflections included in the refinement: 0.0782
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No