Information card for entry 7020510

Structure parameters

• Formula: C33 H40 B Ir N8
• Calculated formula: C33 H40 B Ir N8
• SMILES: [Ir]123([n]4n([BH](n5[n]1c(C)cc5C)n1[n]2c(C)cc1C)c(cc4C)C)(CC(=C(C3)C)C)=C1Nc2c(C=C1)ccc1cccnc21
• 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: 10.3338 ± 0.0012 Å
• b: 10.3616 ± 0.0012 Å
• c: 16.4268 ± 0.0018 Å
• α: 82.641 ± 0.003°
• β: 78.022 ± 0.002°
• γ: 66.061 ± 0.003°
• Cell volume: 1570.7 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0548
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.0679
• Weighted residual factors for all reflections included in the refinement: 0.0706
• Goodness-of-fit parameter for all reflections included in the refinement: 0.953
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No