Information card for entry 7045612

Structure parameters

• Formula: C50 H36 Ir N5 O2
• Calculated formula: C50 H36 Ir N5 O2
• SMILES: [Ir]123([n]4c5c6c2cccc6ccc5ccc4)([n]2c4c5c3cccc5ccc4ccc2)=C2N(c3c(N2C)cccc3)c2c1cc1c3c2cccc3C(=O)N(C1=O)CCCC
• Title of publication: Cyclometalated N-heterocyclic carbene iridium(iii) complexes with naphthalimide chromophores: a novel class of phosphorescent heteroleptic compounds.
• Authors of publication: Lanoë, Pierre-Henri; Chan, Jonny; Groué, Antoine; Gontard, Geoffrey; Jutand, Anny; Rager, Marie-Noelle; Armaroli, Nicola; Monti, Filippo; Barbieri, Andrea; Amouri, Hani
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2018
• Journal volume: 47
• Journal issue: 10
• Pages of publication: 3440 - 3451
• a: 9.3652 ± 0.0004 Å
• b: 12.4098 ± 0.0005 Å
• c: 16.8233 ± 0.0007 Å
• α: 99.293 ± 0.002°
• β: 98.218 ± 0.002°
• γ: 90.072 ± 0.002°
• Cell volume: 1909.14 ± 0.14 ų
• Cell temperature: 200 ± 1 K
• Ambient diffraction temperature: 200 ± 1 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: 0.0259
• Residual factor for significantly intense reflections: 0.0247
• Weighted residual factors for significantly intense reflections: 0.0637
• Weighted residual factors for all reflections included in the refinement: 0.0644
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No