Information card for entry 4079124

Structure parameters

• Formula: C23 H17 O3 Re
• Calculated formula: C23 H17 O3 Re
• SMILES: [Re]1234([c]5([c]1(C)[cH]2[c]13[c]45cccc1)C1=C(Cc2c1cccc2)C)(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: 15.186 ± 0.003 Å
• b: 8.2628 ± 0.0015 Å
• c: 16.016 ± 0.003 Å
• α: 90°
• β: 111.483 ± 0.003°
• γ: 90°
• Cell volume: 1870.1 ± 0.6 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0346
• Residual factor for significantly intense reflections: 0.0287
• Weighted residual factors for significantly intense reflections: 0.0645
• Weighted residual factors for all reflections included in the refinement: 0.0667
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No