Information card for entry 4079131

Structure parameters

• Formula: C37.025 H28.855 Cl0.585 O3 Re
• Calculated formula: C37.024 H28.854 Cl0.582 O3 Re
• SMILES: [Re]1234([c]5([cH]1[cH]2[c]13cccc[c]451)C12c3ccccc3C(c3ccccc13)c1ccccc21)(C#[O])(C#[O])C#[O].C1CCCCC1.C(Cl)(Cl)Cl
• 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: 10.2673 ± 0.0008 Å
• b: 11.5569 ± 0.0009 Å
• c: 13.1236 ± 0.001 Å
• α: 88.489 ± 0.001°
• β: 77.448 ± 0.001°
• γ: 70.282 ± 0.001°
• Cell volume: 1429.01 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0274
• Residual factor for significantly intense reflections: 0.0255
• Weighted residual factors for significantly intense reflections: 0.0634
• Weighted residual factors for all reflections included in the refinement: 0.0641
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No