Information card for entry 7020508

Structure parameters

• Formula: C37 H40 B Ir N8
• Calculated formula: C37 H40 B Ir N8
• SMILES: [Ir]12([n]3n(c(cc3C)C)[BH](n3[n]1c(cc3C)C)n1[n]2c(cc1C)C)(=c1[nH]c(ccc1)c1ncccc1)(c1ccccc1)c1ccccc1
• 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: 8.6033 ± 0.0004 Å
• b: 10.1856 ± 0.0005 Å
• c: 22.8839 ± 0.0012 Å
• α: 91.5241 ± 0.001°
• β: 99.3171 ± 0.001°
• γ: 102.172 ± 0.001°
• Cell volume: 1930.53 ± 0.17 ų
• Cell temperature: 136 ± 2 K
• Ambient diffraction temperature: 136 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0382
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.0811
• Weighted residual factors for all reflections included in the refinement: 0.0815
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No