Information card for entry 7025947

Structure parameters

• Formula: C18 H22 B F6 Ir N2
• Calculated formula: C18 H22 B F6 Ir N2
• SMILES: [B](F)(F)(F)[F-].[CH]12CC[CH]3=[CH]4CC[CH]=1[Ir]234(F)(F)([n]1ccccc1)[n]1ccccc1
• Title of publication: Synthesis and characterisation of some iridium-carbonyl-fluoride complexes. Crystal structures of [IrF(CO){P(C6H4-2-CH3)3}2] and [IrF2(COD)py2][BF4].
• Authors of publication: Fawcett, John; Harding, Duncan A. J.; Hope, Eric G.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 25
• Pages of publication: 5827 - 5832
• a: 17.4108 ± 0.0015 Å
• b: 17.4108 ± 0.0015 Å
• c: 25.463 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7718.8 ± 1.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 142
• Hermann-Mauguin space group symbol: I 41/a c d :2
• Hall space group symbol: -I 4bd 2c
• Residual factor for all reflections: 0.0879
• Residual factor for significantly intense reflections: 0.0553
• Weighted residual factors for significantly intense reflections: 0.1223
• Weighted residual factors for all reflections included in the refinement: 0.1353
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No