Information card for entry 4079123

Structure parameters

• Formula: C23 H22 Cr O3
• Calculated formula: C23 H22 Cr O3
• SMILES: [Cr]12345([cH]6[c]5([cH]4[cH]3[cH]2[cH]16)C12CCC(CC1)(CC2)c1ccccc1)(C#[O])(C#[O])C#[O]
• Title of publication: High and Low Rotational Barriers in Metal Tricarbonyl Complexes of 2- and 3-Indenyl Anthracenes and Triptycenes: Rational Design of Molecular Brakes
• Authors of publication: Nikitin, Kirill; Bothe, Cornelia; Müller-Bunz, Helge; Ortin, Yannick; McGlinchey, Michael J.
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 17
• Pages of publication: 6183
• a: 6.0013 ± 0.0004 Å
• b: 19.5708 ± 0.0012 Å
• c: 15.5061 ± 0.0009 Å
• α: 90°
• β: 98.909 ± 0.001°
• γ: 90°
• Cell volume: 1799.22 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0409
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.0934
• Weighted residual factors for all reflections included in the refinement: 0.0964
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No