Information card for entry 7127434

Structure parameters

• Formula: C53 H47 B Ir N3 O0.25
• Calculated formula: C52 H55 B Ir N4 O
• SMILES: [Ir]1234([n]5n(CN6C=CN(c7c(cc(C)cc7C)C)C=26)ccc5)[CH]2=[CH]3CC[CH]4=[CH]1CC2.c1ccc(cc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1.O1CCCC1
• Title of publication: Tunable iridium catalyst designs with bidentate N-heterocyclic carbene ligands for SABRE hyperpolarization of sterically hindered substrates.
• Authors of publication: Pham, Pierce; Hilty, Christian
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 98
• Pages of publication: 15466 - 15469
• a: 22.2922 ± 0.0015 Å
• b: 13.8681 ± 0.0009 Å
• c: 14.6786 ± 0.0009 Å
• α: 90°
• β: 107.043 ± 0.002°
• γ: 90°
• Cell volume: 4338.6 ± 0.5 ų
• Cell temperature: 110 K
• Ambient diffraction temperature: 110 K
• Number of distinct elements: 6
• 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: 0.0376
• Residual factor for significantly intense reflections: 0.0271
• Weighted residual factors for significantly intense reflections: 0.0579
• Weighted residual factors for all reflections included in the refinement: 0.063
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No