Information card for entry 1507950

Structure parameters

• Common name: Gandelman-93 (Yuri)
• Formula: C36 H32 Cl4 F6 N3 O P3 Rh
• Calculated formula: C36 H32 Cl4 F6 N3 O P3 Rh
• SMILES: [Rh]1(Cl)([P](CCn2n[n+](CC[P]1(c1ccccc1)c1ccccc1)c1c2cccc1)(c1ccccc1)c1ccccc1)C#[O].ClC(Cl)Cl.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Nitrenium ions as ligands for transition metals.
• Authors of publication: Tulchinsky, Yuri; Iron, Mark A.; Botoshansky, Mark; Gandelman, Mark
• Journal of publication: Nature chemistry
• Year of publication: 2011
• Journal volume: 3
• Journal issue: 7
• Pages of publication: 525 - 531
• a: 14.09 ± 0.003 Å
• b: 18.71 ± 0.004 Å
• c: 15.558 ± 0.004 Å
• α: 90°
• β: 101.48 ± 0.03°
• γ: 90°
• Cell volume: 4019.4 ± 1.6 ų
• Cell temperature: 240 ± 2 K
• Ambient diffraction temperature: 240 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0824
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.1227
• Weighted residual factors for all reflections included in the refinement: 0.1355
• Goodness-of-fit parameter for all reflections included in the refinement: 0.945
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No