Information card for entry 7042339

Structure parameters

• Formula: C30 H34 Cl5 Ir N5 P
• Calculated formula: C30 H34 Cl5 Ir N5 P
• SMILES: [Ir]12345(Cl)([P](CCN6c7ncnc(c7NC=16)N)(c1ccccc1)c1ccccc1)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C.[Cl-].C(Cl)(Cl)Cl
• Title of publication: Regioselective C8-metalation of N-phosphine tethered adenine derivatives via C8-H activation.
• Authors of publication: Brackemeyer, D.; Schulte To Brinke, C.; Roelfes, F.; Hahn, F. E.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2017
• Journal volume: 46
• Journal issue: 14
• Pages of publication: 4510 - 4513
• a: 13.8919 ± 0.0002 Å
• b: 17.5284 ± 0.0002 Å
• c: 14.0531 ± 0.0002 Å
• α: 90°
• β: 108.463 ± 0.001°
• γ: 90°
• Cell volume: 3245.83 ± 0.08 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0204
• Residual factor for significantly intense reflections: 0.0178
• Weighted residual factors for significantly intense reflections: 0.0452
• Weighted residual factors for all reflections included in the refinement: 0.0462
• Goodness-of-fit parameter for all reflections included in the refinement: 0.966
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No