Information card for entry 4027354

Structure parameters

• Formula: C27 H20 Cr Fe O6 S
• Calculated formula: C27 H20 Cr Fe O6 S
• SMILES: C([Cr](C#[O])(C#[O])(C#[O])(C#[O])=C(C1=C([c]23[cH]4[cH]5[cH]6[cH]2[Fe]27893456[cH]3[cH]2[cH]7[cH]8[cH]93)SC2=CC=CC=CC12)OCC)#[O]
• Title of publication: Regioselective and Stepwise [8 + 2] Cycloaddition Reaction between Alkynyl-Fischer Carbene Complexes and Tropothione
• Authors of publication: Alexandra R. Rivero; Israel Fernández; Miguel A. Sierra
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 6648 - 6652
• a: 10.5667 ± 0.0008 Å
• b: 17.1216 ± 0.0012 Å
• c: 13.9635 ± 0.001 Å
• α: 90°
• β: 92.699 ± 0.001°
• γ: 90°
• Cell volume: 2523.5 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0924
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.0745
• Weighted residual factors for all reflections included in the refinement: 0.0835
• Goodness-of-fit parameter for all reflections included in the refinement: 0.989
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No