Information card for entry 7004019

Structure parameters

• Formula: C53 H50 Ir N3 P2
• Calculated formula: C53 H50 Ir N3 P2
• SMILES: [Ir]1234([N](=P(C(=P(N1c1ccccc1)(c1ccccc1)c1ccccc1)C#N)(c1ccccc1)c1ccccc1)c1ccccc1)[CH]1=[CH]2CC[CH]3=[CH]4CC1.c1ccccc1C
• Title of publication: Functionalized phosphorus analogues of the β-diketiminato ligand systems: bis(N-arylphosphinimino)acetonitrile-derived complexes of rhodium and iridium
• Authors of publication: Spannhoff, Kirsten; Kehr, Gerald; Kehr, Seda; Fröhlich, Roland; Erker, Gerhard
• Journal of publication: Dalton Transactions
• Year of publication: 2008
• Journal issue: 25
• Pages of publication: 3339 - 3344
• a: 19.7081 ± 0.0002 Å
• b: 11.3012 ± 0.0001 Å
• c: 21.4893 ± 0.0002 Å
• α: 90°
• β: 111.446 ± 0.001°
• γ: 90°
• Cell volume: 4454.82 ± 0.08 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 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: 0.0412
• Residual factor for significantly intense reflections: 0.0287
• Weighted residual factors for significantly intense reflections: 0.067
• Weighted residual factors for all reflections included in the refinement: 0.0721
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No