Information card for entry 4079121

Structure parameters

• Formula: C18 H12 Cr O3
• Calculated formula: C18 H12 Cr O3
• SMILES: [Cr]12345([c]6(C7=Cc8c(C7)cccc8)[cH]1[cH]2[cH]3[cH]4[cH]56)(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: 11.3264 ± 0.0015 Å
• b: 10.9998 ± 0.0015 Å
• c: 12.2185 ± 0.0016 Å
• α: 90°
• β: 112.51 ± 0.002°
• γ: 90°
• Cell volume: 1406.3 ± 0.3 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: 0.0415
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.0926
• Weighted residual factors for all reflections included in the refinement: 0.0959
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No