Information card for entry 1550754

Structure parameters

• Formula: C42 H49 Cl2 Ir N4 O5
• Calculated formula: C42 H49 Cl2 Ir N4 O5
• SMILES: C1(=[Ir]23(OC(=O)O3)([N](=C(C(=O)O2)C)CCc2ccccc2)[NH2]CCc2ccccc2)N(C=CN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C.C(Cl)Cl
• Title of publication: Using coligands to gain mechanistic insight into iridium complexes hyperpolarized with para-hydrogen
• Authors of publication: Tickner, Ben; John, Richard O.; Roy, Soumya Singha; Hart, Sam; Whitwood, Adrian Charles; Duckett, Simon B.
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 14.0857 ± 0.0001 Å
• b: 11.9965 ± 0.0001 Å
• c: 24.9643 ± 0.0002 Å
• α: 90°
• β: 97.675 ± 0.001°
• γ: 90°
• Cell volume: 4180.65 ± 0.06 ų
• Cell temperature: 109.95 ± 0.1 K
• Ambient diffraction temperature: 109.95 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0289
• Residual factor for significantly intense reflections: 0.0219
• Weighted residual factors for significantly intense reflections: 0.0437
• Weighted residual factors for all reflections included in the refinement: 0.0465
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No