Information card for entry 7044422

Structure parameters

• Formula: C76 H82 B Cl2 N9 O Rh
• Calculated formula: C76 H82 B Cl2 N9 O Rh
• SMILES: [Rh]1234([n]5nn(cc5CN5C=CN(c6cc(cc7c6Oc6c(cc(C(C)(C)C)cc6C7(C)C)C(n6nccc6)n6[nH+]ccc6)C(C)(C)C)C=35)Cc3ccccc3)[CH]3=[CH]1CC[CH]2=[CH]4CC3.ClCCl.c1(ccccc1)[B-](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: 13.5268 ± 0.0019 Å
• b: 36.756 ± 0.005 Å
• c: 14.0701 ± 0.0018 Å
• α: 90°
• β: 108.382 ± 0.004°
• γ: 90°
• Cell volume: 6638.6 ± 1.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• 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: 0.141
• Residual factor for significantly intense reflections: 0.0618
• Weighted residual factors for significantly intense reflections: 0.0979
• Weighted residual factors for all reflections included in the refinement: 0.1164
• Goodness-of-fit parameter for all reflections included in the refinement: 0.828
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No