Information card for entry 7013991

Structure parameters

• Formula: C31 H14 Cl2 Cr3 Fe N3 O18 S3
• Calculated formula: C31 H14 Cl2 Cr3 Fe N3 O18 S3
• SMILES: c12C([Cr](C#[O])(C#[O])(C#[O])(C#[O])C#[O])=[O][Fe]34([n]1c(cs2)C)([n]1c(C([Cr](C#[O])(C#[O])(C#[O])(C#[O])C#[O])=[O]3)scc1C)[n]1c(C([Cr](C#[O])(C#[O])(C#[O])(C#[O])C#[O])=[O]4)scc1C.C(Cl)Cl
• 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: 16.2281 ± 0.0002 Å
• b: 22.0656 ± 0.0003 Å
• c: 23.7133 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8491.3 ± 0.2 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 K
• Number of distinct elements: 8
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1096
• Residual factor for significantly intense reflections: 0.0568
• Weighted residual factors for significantly intense reflections: 0.1161
• Weighted residual factors for all reflections included in the refinement: 0.1354
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No