Information card for entry 2202597

Structure parameters

• Common name: 1,3,5-Trimethoxybenzene chromium tricarbonyl
• Chemical name: Tricarbonyl(η^6^-1,3,5-trimethoxybenzene)chromium(0)
• Formula: C12 H12 Cr O6
• Calculated formula: C12 H12 Cr O6
• SMILES: [Cr]12345([cH]6[c]3([cH]2[c]5([cH]1[c]46OC)OC)OC)(C#[O])(C#[O])C#[O]
• Title of publication: Tricarbonyl(η^6^-1,3,5-trimethoxybenzene)chromium(0)
• Authors of publication: Zeller, Matthias; Hunter, Allen D.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 11
• Pages of publication: m1078 - m1079
• a: 12.6892 ± 0.0009 Å
• b: 12.6892 ± 0.0009 Å
• c: 13.3798 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1865.7 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 161
• Hermann-Mauguin space group symbol: R 3 c :H
• Hall space group symbol: R 3 -2"c
• Residual factor for all reflections: 0.0256
• Residual factor for significantly intense reflections: 0.0255
• Weighted residual factors for significantly intense reflections: 0.0688
• Weighted residual factors for all reflections included in the refinement: 0.0688
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes