Information card for entry 7016077

Structure parameters

• Formula: C42 H62 F4 Ir N O3 P2
• Calculated formula: C42 H62 F4 Ir N O3 P2
• SMILES: c1(c(c(F)nc(c1F)F)F)[IrH]1(O=C(O1)O)([P](C(C)C)(C(C)C)C(C)C)[P](C(C)C)(C(C)C)C(C)C.c1ccccc1.c1ccccc1.c1ccccc1
• Title of publication: Facile oxidative addition of water at iridium: reactivity of trans-[Ir(4-C(5)NF(4))(H)(OH)(PiPr(3))(2)] towards CO(2) and NH(3).
• Authors of publication: Kläring, Paul; Pahl, Stefanie; Braun, Thomas; Penner, Anna
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 25
• Pages of publication: 6785 - 6791
• a: 13.0103 ± 0.0008 Å
• b: 13.5035 ± 0.0007 Å
• c: 14.5047 ± 0.0007 Å
• α: 103.313 ± 0.004°
• β: 107.097 ± 0.004°
• γ: 108.962 ± 0.004°
• Cell volume: 2148.7 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0545
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.1037
• Weighted residual factors for all reflections included in the refinement: 0.1137
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No