Information card for entry 7020511

Structure parameters

• Formula: C36 H43 B Ir N9
• Calculated formula: C36 H43 B Ir N9
• SMILES: [Ir]123([n]4n(c(cc4C)C)[BH](n4[n]1c(cc4C)C)n1[n]2c(cc1C)C)(CC(=C(C3)C)C)=C1NC(=CC=C1)c1nc(ccc1)c1ncccc1
• Title of publication: Iridium(iii) complexes with polypyridine ligands coordinated as N-heterocyclic carbenes. Synthesis, structure and photophysical properties.
• Authors of publication: Conejero, Salvador; Maya, Celia; Paneque, Margarita; Petronilho, Ana; Poveda, Manuel L.; Vattier, Florencia; Alvarez, Eleuterio; Carmona, Ernesto; Laguna, Antonio; Crespo, Olga
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 46
• Pages of publication: 14126 - 14136
• a: 12.0676 ± 0.0003 Å
• b: 22.204 ± 0.0007 Å
• c: 13.7392 ± 0.0004 Å
• α: 90°
• β: 108.836 ± 0.001°
• γ: 90°
• Cell volume: 3484.25 ± 0.17 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0354
• Residual factor for significantly intense reflections: 0.0226
• Weighted residual factors for significantly intense reflections: 0.0492
• Weighted residual factors for all reflections included in the refinement: 0.0533
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No