Information card for entry 1549873

Structure parameters

• Formula: C28 H34 Cl Ir N2
• Calculated formula: C28 H34 Cl Ir N2
• SMILES: [Ir]123(Cl)(=C4N(CCc5ccccc5)C=CN4c4c(cc(cc4C)C)C)[CH]4CC[CH]1=[CH]2CC[CH]3=4
• Title of publication: Harnessing asymmetric N-heterocyclic carbene ligands to optimise SABRE hyperpolarisation.
• Authors of publication: Wong, Chin Min; Fekete, Marianna; Nelson-Forde, Rhianna; Gatus, Mark R. D.; Rayner, Peter J.; Whitwood, Adrian C.; Duckett, Simon B.; Messerle, Barbara A.
• Journal of publication: Catalysis science & technology
• Year of publication: 2018
• Journal volume: 8
• Journal issue: 19
• Pages of publication: 4925 - 4933
• a: 9.7423 ± 0.0003 Å
• b: 11.066 ± 0.0004 Å
• c: 12.1673 ± 0.0004 Å
• α: 100.717 ± 0.003°
• β: 104.685 ± 0.003°
• γ: 96.543 ± 0.003°
• Cell volume: 1228.72 ± 0.08 ų
• Cell temperature: 110.05 ± 0.1 K
• Ambient diffraction temperature: 110.05 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0172
• Residual factor for significantly intense reflections: 0.0167
• Weighted residual factors for significantly intense reflections: 0.0413
• Weighted residual factors for all reflections included in the refinement: 0.0415
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No