Information card for entry 7034324

Structure parameters

• Formula: C31 H25 Ir N4 O9
• Calculated formula: C19 H25 Ir N4 O3
• SMILES: [Ir]123([n]4n(C(n5[n]1c(cc5C)C)C(=O)O2)c(C)cc4C)(CC(=C(C3)C)C)C#[O]
• Title of publication: Synthesis of new heteroscorpionate iridium(i) and iridium(iii) complexes.
• Authors of publication: Roa, A. E.; Campos, J.; Paneque, M.; Salazar, V.; Otero, A.; Lara-Sánchez, A; Rodríguez, A M; López-Solera, I; Gómez, M V
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 15
• Pages of publication: 6987 - 6998
• a: 13.2553 ± 0.0005 Å
• b: 12.9876 ± 0.0007 Å
• c: 13.5364 ± 0.0006 Å
• α: 90°
• β: 106.435 ± 0.003°
• γ: 90°
• Cell volume: 2235.14 ± 0.18 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.0566
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.1541
• Weighted residual factors for all reflections included in the refinement: 0.1609
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No