Information card for entry 4079128

Structure parameters

• Formula: C26 H15 O3 Re
• Calculated formula: C26 H15 O3 Re
• SMILES: [Re]1234([cH]5[c]1([cH]2[c]13cccc[c]451)c1c2ccccc2cc2ccccc12)(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: 8.0644 ± 0.0009 Å
• b: 24.041 ± 0.003 Å
• c: 10.9718 ± 0.0012 Å
• α: 90°
• β: 109.801 ± 0.003°
• γ: 90°
• Cell volume: 2001.4 ± 0.4 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: 0.0381
• Residual factor for significantly intense reflections: 0.0311
• Weighted residual factors for significantly intense reflections: 0.0703
• Weighted residual factors for all reflections included in the refinement: 0.0728
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No