Information card for entry 4068818

Structure parameters

• Formula: C49 H57 N8 Rh2
• Calculated formula: C46 H50 N8 Rh2
• SMILES: [Rh]1234(n5[n]([Rh]678([n]9n1nc(c9c1ccncc1)[C@@H](c1ccccc1)C)[CH]1CC[CH]6=[CH]7CC[CH]8=1)nc(c5c1ccncc1)[C@@H](c1ccccc1)C)[CH]1CC[CH]2=[CH]3CC[CH]4=1.[Rh]1234(n5[n]([Rh]678([n]9n1nc(c9c1ccncc1)[C@H](c1ccccc1)C)[CH]1CC[CH]6=[CH]7CC[CH]8=1)nc(c5c1ccncc1)[C@H](c1ccccc1)C)[CH]1CC[CH]2=[CH]3CC[CH]4=1
• Title of publication: Synthesis and Characterization of NH-triazole-Bound Rhodium(I) Complexes: Substituted-Group-Controlled Regioselective Coordination
• Authors of publication: Duan, Haifeng; Sengupta, Sujata; Petersen, Jeffrey L.; Shi, Xiaodong
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 8
• Pages of publication: 2352
• a: 23.956 ± 0.0015 Å
• b: 16.4423 ± 0.001 Å
• c: 23.8789 ± 0.0015 Å
• α: 90°
• β: 90.454 ± 0.001°
• γ: 90°
• Cell volume: 9405.4 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0681
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for significantly intense reflections: 0.1362
• Weighted residual factors for all reflections included in the refinement: 0.1421
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No