Information card for entry 4064082

Structure parameters

• Formula: C15 H23 N4 O P
• Calculated formula: C15 H23 N4 O P
• SMILES: P12[C@@H]([C@@H](c3ccc(cc3)N(C)C)O)N3CN(C1)CN(C2)C3.P12[C@H]([C@H](c3ccc(cc3)N(C)C)O)N3CN(C1)CN(C2)C3
• Title of publication: Iridium(I) Complexes of Upper Rim Functionalized PTA Derivatives. Synthesis, Characterization, and Use in Catalytic Hydrogenations (PTA = 1,3,5-Triaaza-7-phosphaadamantane)
• Authors of publication: Guerriero, Antonella; Erlandsson, Mikael; Ienco, Andrea; Krogstad, Donald A.; Peruzzini, Maurizio; Reginato, Gianna; Gonsalvi, Luca
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 7
• Pages of publication: 1874
• a: 16.5675 ± 0.0019 Å
• b: 7.7963 ± 0.0008 Å
• c: 12.4241 ± 0.0016 Å
• α: 90°
• β: 108.984 ± 0.013°
• γ: 90°
• Cell volume: 1517.5 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1047
• Residual factor for significantly intense reflections: 0.0566
• Weighted residual factors for significantly intense reflections: 0.1332
• Weighted residual factors for all reflections included in the refinement: 0.1479
• Goodness-of-fit parameter for all reflections included in the refinement: 0.946
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No