Information card for entry 7045328

Structure parameters

• Formula: C48 H31 B F20 N3 Rh
• Calculated formula: C48 H31 B F20 N3 Rh
• SMILES: [Rh]12345([n]6c(C([N]72CCCC7)(C)c2[n]1cccc2)cccc6)[CH]1=[CH]3CC[CH]4=[CH]5CC1.[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
• Title of publication: Ligand dynamics and protonation preferences of Rh and Ir complexes bearing an almost, but not quite, pendent base.
• Authors of publication: Morrow, T. J.; Christman, W. E.; Williams, J. Z.; Arulsamy, N.; Goroncy, A.; Hulley, E. B.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2018
• Journal volume: 47
• Journal issue: 8
• Pages of publication: 2670 - 2682
• a: 10.2339 ± 0.0001 Å
• b: 13.4237 ± 0.0002 Å
• c: 16.5737 ± 0.0002 Å
• α: 100.03 ± 0.002°
• β: 101.556 ± 0.002°
• γ: 96.792 ± 0.002°
• Cell volume: 2168.74 ± 0.05 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0339
• Residual factor for significantly intense reflections: 0.0289
• Weighted residual factors for significantly intense reflections: 0.0757
• Weighted residual factors for all reflections included in the refinement: 0.0795
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No