Information card for entry 7017675

Structure parameters

• Formula: C71 H68 Cl6 Ir N5 P2
• Calculated formula: C71 H68 Cl6 Ir N5 P2
• SMILES: [Ir]12(c3c(c4cccc[n]14)ccc(C(C)(C)C)c3)(c1c(c3cccc[n]23)ccc(C(C)(C)C)c1)(C#N)C#N.c1(ccccc1)P(c1ccccc1)(c1ccccc1)=N[P+](c1ccccc1)(c1ccccc1)c1ccccc1.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl
• Title of publication: Luminescent cyanometallates based on phenylpyridine-Ir(iii) units: solvatochromism, metallochromism, and energy-transfer in Ir/Ln and Ir/Re complexes.
• Authors of publication: Ali, Noorshida Mohd; Macleod, Voirrey L.; Jennison, Petter; Sazanovich, Igor V.; Hunter, Christopher A.; Weinstein, Julia A.; Ward, Michael D.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 8
• Pages of publication: 2408 - 2419
• a: 12.665 ± 0.0007 Å
• b: 17.0116 ± 0.0009 Å
• c: 17.1118 ± 0.0009 Å
• α: 109.362 ± 0.002°
• β: 99.524 ± 0.002°
• γ: 101.425 ± 0.002°
• Cell volume: 3301.1 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0884
• Residual factor for significantly intense reflections: 0.0582
• Weighted residual factors for significantly intense reflections: 0.1507
• Weighted residual factors for all reflections included in the refinement: 0.171
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No