Information card for entry 4085529

Structure parameters

• Formula: C61 H49 B Cl3 F24 N4 O2 Rh
• Calculated formula: C61 H49 B Cl3 F24 N4 O2 Rh
• SMILES: [Rh]12(C#[O])(C#[O])[cH]3c4cccc3CN3C=2N(C=C3)CCCCCCCCCCCCN2C=1N(C4)C=C2.ClC(Cl)Cl.FC(F)(F)c1cc(cc(c1)C(F)(F)F)[B-](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• Title of publication: Coordination Induced Atropisomerism in an NHC-Based Rhodium Macrocycle
• Authors of publication: Andrew, Rhiann E.; Ferdani, Dominic W.; Ohlin, C. André; Chaplin, Adrian B.
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 5
• Pages of publication: 913
• a: 13.0625 ± 0.0012 Å
• b: 15.765 ± 0.0013 Å
• c: 17.5041 ± 0.0014 Å
• α: 70.987 ± 0.007°
• β: 83.584 ± 0.007°
• γ: 70.335 ± 0.008°
• Cell volume: 3209.2 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1243
• Residual factor for significantly intense reflections: 0.081
• Weighted residual factors for significantly intense reflections: 0.1408
• Weighted residual factors for all reflections included in the refinement: 0.1587
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No