Information card for entry 4336815

Structure parameters

• Formula: C43 H63 B F4 Ir N4 P
• Calculated formula: C43 H63 B F4 Ir N4 P
• SMILES: [B](F)(F)(F)[F-].C12=[IrH](Cc3c(c(cc(c3)C)C)N1C=CN2c1c(cc(cc1C)C)C)([N]#CC)([N]#CC)[P](C1CCCCC1)(C1CCCCC1)C1CCCCC1
• Title of publication: Iridium(III) Hydrido N-Heterocyclic Carbene-Phosphine Complexes as Catalysts in Magnetization Transfer Reactions
• Authors of publication: Marianna Fekete; Oliver Bayfield; Simon B. Duckett; Sam Hart; Ryan E. Mewis; Natalie Pridmore; Peter J. Rayner; Adrian Whitwood
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 13453 - 13461
• a: 11.3239 ± 0.0002 Å
• b: 11.5474 ± 0.0006 Å
• c: 19.0446 ± 0.0007 Å
• α: 72.929 ± 0.004°
• β: 74.479 ± 0.003°
• γ: 67.697 ± 0.004°
• Cell volume: 2167.88 ± 0.16 ų
• Cell temperature: 110 ± 0.1 K
• Ambient diffraction temperature: 110 ± 0.1 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: 0.0424
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.0704
• Weighted residual factors for all reflections included in the refinement: 0.0737
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No