Information card for entry 4076483

Structure parameters

• Common name: Na-2
• Chemical name: [Ir(bdmpza)Cl3]Na
• Formula: C12 H15 Cl3 Ir N4 Na O2
• Calculated formula: C12 H15 Cl3 Ir N4 Na O2
• SMILES: c1(cc(n2C3C(=O)O[Ir]([n]12)(Cl)(Cl)([n]1c(cc(n31)C)C)Cl)C)C.[Na+]
• Title of publication: Catalytic Arene H/D Exchange with Novel Rhodium and Iridium Complexes
• Authors of publication: Rhinehart, Jennifer L.; Manbeck, Kimberly A.; Buzak, Sara K.; Lippa, Geoffrey M.; Brennessel, William W.; Goldberg, Karen I.; Jones, William D.
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 5
• Pages of publication: 1943
• a: 8.5743 ± 0.001 Å
• b: 14.2503 ± 0.0017 Å
• c: 13.7914 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1685.1 ± 0.3 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 7
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0744
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.0904
• Weighted residual factors for all reflections included in the refinement: 0.1023
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No