Information card for entry 7021275

Structure parameters

• Formula: C21 H15 Cr N O3
• Calculated formula: C21 H15 Cr N O3
• SMILES: [Cr]12345([c]6([cH]5[cH]4[cH]3[cH]2[c]16c1ccc(cc1)C)c1ncccc1)(C#[O])(C#[O])C#[O]
• Title of publication: Stoichiometric C-H arylation of tricarbonyl(arene)chromium complexes bearing pyridine directing groups.
• Authors of publication: Fuchter, Matthew J.; Judge, Dilraj K.; Weimar, Marko; White, Andrew J. P.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 16
• Pages of publication: 5615 - 5618
• a: 8.8923 ± 0.00017 Å
• b: 14.2567 ± 0.0003 Å
• c: 13.8089 ± 0.0003 Å
• α: 90°
• β: 94.6477 ± 0.0017°
• γ: 90°
• Cell volume: 1744.86 ± 0.06 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 5
• 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: 0.0546
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.0915
• Weighted residual factors for all reflections included in the refinement: 0.0982
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No