Information card for entry 1568810

Structure parameters

• Chemical name: {[(NDipp)2(CMe)2(C5H3N)]Rh(CNtBu)}[BArF4]
• Formula: C70 H64 B F24 N4 Rh
• Calculated formula: C70 H64 B F24 N4 Rh
• SMILES: [Rh]12([N](=C(c3[n]2c(C(=[N]1c1c(cccc1C(C)C)C(C)C)C)ccc3)C)c1c(cccc1C(C)C)C(C)C)C#[N]C(C)(C)C.[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)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• Title of publication: Putting cyaphide in its place: determining the donor/acceptor properties of the κC-cyaphido ligand
• Authors of publication: Yang, Eric S.; Combey, Emma; Goicoechea, Jose M.
• Journal of publication: Chemical Science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 17
• Pages of publication: 4627 - 4632
• a: 14.4106 ± 0.0004 Å
• b: 15.5555 ± 0.0003 Å
• c: 16.6974 ± 0.0005 Å
• α: 90.441 ± 0.002°
• β: 103.544 ± 0.002°
• γ: 100.297 ± 0.002°
• Cell volume: 3575.45 ± 0.17 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: 0.0447
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.1085
• Weighted residual factors for all reflections included in the refinement: 0.1117
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No