Information card for entry 7044420

Structure parameters

• Formula: C74 H84 B Cl Ir N6 O Rh
• Calculated formula: C74 H84 B Cl Ir N6 O Rh
• SMILES: [Rh]123(Cl)([CH]4=[CH]1CC[CH]2=[CH]3CC4)=C1N(c2cc(cc3C(c4cc(cc(C5n6[n]([Ir]789([CH]%10=[CH]7CC[CH]8=[CH]9CC%10)[n]7n5ccc7)ccc6)c4Oc23)C(C)(C)C)(C)C)C(C)(C)C)C=CN1C.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Highly Versatile Heteroditopic Ligand Scaffolds for Accommodating Group 8, 9 & 11 Heterobimetallic Complexes
• Authors of publication: Gatus, Mark; Bhadbhade, Mohan; Messerle, Barbara A.
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 19.462 ± 0.004 Å
• b: 23.367 ± 0.005 Å
• c: 16.797 ± 0.003 Å
• α: 90°
• β: 104.72 ± 0.03°
• γ: 90°
• Cell volume: 7388 ± 3 ų
• Number of distinct elements: 8
• 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: 0.0435
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.1095
• Weighted residual factors for all reflections included in the refinement: 0.1155
• Goodness-of-fit parameter for all reflections included in the refinement: 0.8077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No