Information card for entry 4319197

Structure parameters

• Common name: 98324a
• Formula: C25 H54 Cl Ir N12 O4 P4
• Calculated formula: C25 H54 Cl Ir N12 O4 P4
• SMILES: [Ir](C#[O])([P]12CN3CN(C2)CN(C1)C3)([P]12CN3CN(C2)CN(C1)C3)([P]12CN3CN(C2)CN(C1)C3)[P]12CN3CN(C2)CN(C1)C3.[Cl-].O.O.O
• Title of publication: Synthesis and Characterization of Iridium 1,3,5-Triaza-7-phosphaadamantane (PTA) Complexes. X-ray Crystal and Molecular Structures of [Ir(PTA)4(CO)]Cl and [Ir(PTAH)3(PTAH2)(H)2]Cl6
• Authors of publication: Don A. Krogstad; Jason A. Halfen; Tracy J. Terry; Victor G. Young
• Journal of publication: Inorganic Chemistry
• Year of publication: 2001
• Journal volume: 40
• Pages of publication: 463 - 471
• a: 20.3619 ± 0.0004 Å
• b: 14.0345 ± 0.0003 Å
• c: 24.1575 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6903.5 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0372
• Residual factor for significantly intense reflections: 0.0246
• Weighted residual factors for all reflections: 0.0605
• Weighted residual factors for significantly intense reflections: 0.0574
• Goodness-of-fit parameter for all reflections: 1.02
• Goodness-of-fit parameter for significantly intense reflections: 1.103
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No