Information card for entry 4323811

Structure parameters

• Formula: C49 H43 B F4 Ir N2 P2 S2
• Calculated formula: C49 H40 B F4 Ir N2 P2 S2
• Title of publication: Iridium(III) Complex Containing a Unique Bifurcated Hydrogen Bond Interaction Involving Ir-H...H(N)...F-B atoms. Crystal and Molecular Structure of [IrH(η1-SC5H4NH)(η2-SC5H4N)(PPh3)2](BF4).0.5C6H6
• Authors of publication: Sunghan Park; Alan J. Lough; Robert H. Morris
• Journal of publication: Inorganic Chemistry
• Year of publication: 1996
• Journal volume: 35
• Pages of publication: 3001 - 3006
• a: 17.723 ± 0.003 Å
• b: 10.408 ± 0.001 Å
• c: 26.073 ± 0.004 Å
• α: 90°
• β: 108.08 ± 0.01°
• γ: 90°
• Cell volume: 4572 ± 1.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 8
• 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: 0.0901
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for all reflections: 0.1156
• Weighted residual factors for significantly intense reflections: 0.1062
• Goodness-of-fit parameter for all reflections: 0.878
• Goodness-of-fit parameter for significantly intense reflections: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKa
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No