Information card for entry 7032983

Structure parameters

• Formula: C86 H88 Ir2 N8 Na2 O10 P4
• Calculated formula: C86 H88 Ir2 N8 Na2 O10 P4
• SMILES: [Ir]1234([P](Oc5c3cccc5)([O]3[Na]([OH]C)([n]5n2c(nc5C(C)(C)C)c2[n]1cccc2)[O]1[Na]3([OH]C)[n]2n3[Ir]56([P]1(Oc1c5cccc1)c1ccccc1)([P](Oc1c6cccc1)(c1ccccc1)c1ccccc1)[n]1ccccc1c3nc2C(C)(C)C)c1ccccc1)[P](Oc1c4cccc1)(c1ccccc1)c1ccccc1.OC.OC
• Title of publication: A new insight into the chemistry of iridium(iii) complexes bearing phenyl phenylphosphonite cyclometalate and chelating pyridyl triazolate: the excited-state proton transfer tautomerism via an inter-ligand PO-HN hydrogen bond.
• Authors of publication: Lin, Cheng-Huei; Liao, Jia-Ling; Wu, Yu-Sin; Liao, Kuan-Yu; Chi, Yun; Chen, Chi-Lin; Lee, Gene-Hsiang; Chou, Pi-Tai
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 18
• Pages of publication: 8406 - 8418
• a: 12.3478 ± 0.001 Å
• b: 12.8587 ± 0.0011 Å
• c: 15.8042 ± 0.0013 Å
• α: 96.292 ± 0.002°
• β: 109.712 ± 0.002°
• γ: 114.102 ± 0.002°
• Cell volume: 2065.1 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0416
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.067
• Weighted residual factors for all reflections included in the refinement: 0.0699
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No