Information card for entry 1516553

Structure parameters

• Formula: C112.5 H163 B2 F25 Ir2 P4
• Calculated formula: C110 H157 B2 F25 Ir2 P4
• Title of publication: Multiple metal-bound oligomers from Ir-catalysed dehydropolymerisation of H3B·NH3 as probed by experiment and computation
• Authors of publication: Kumar, Amit; Johnson, Heather C.; Hooper, Thomas N.; Weller, Andrew S.; Algarra, Andrés G.; Macgregor, Stuart A.
• Journal of publication: Chemical Science
• Year of publication: 2014
• Journal volume: 5
• Journal issue: 6
• Pages of publication: 2546
• a: 16.435 ± 0.003 Å
• b: 17.3 ± 0.004 Å
• c: 20.951 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5957 ± 2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 2 21
• Hall space group symbol: P 2ac 2ac
• Residual factor for all reflections: 0.0451
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.0863
• Weighted residual factors for all reflections included in the refinement: 0.0927
• Goodness-of-fit parameter for all reflections included in the refinement: 0.935
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No