Information card for entry 4079125

Structure parameters

• Formula: C26 H16 Cr O3
• Calculated formula: C26 H16 Cr O3
• SMILES: [Cr]12345([c]67[cH]1[cH]2[cH]3[cH]4[c]57C(=CC6)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: 22.3421 ± 0.0019 Å
• b: 10.7303 ± 0.0009 Å
• c: 18.7235 ± 0.0015 Å
• α: 90°
• β: 116.783 ± 0.002°
• γ: 90°
• Cell volume: 4007.2 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0508
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.1124
• Weighted residual factors for all reflections included in the refinement: 0.1184
• 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: No