Information card for entry 7045611

Structure parameters

• Formula: C46 H34 Ir N5 O2
• Calculated formula: C46 H34 Ir N5 O2
• 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: 13.5805 ± 0.0003 Å
• b: 16.1341 ± 0.0004 Å
• c: 21.2216 ± 0.0005 Å
• α: 74.302 ± 0.001°
• β: 89.578 ± 0.001°
• γ: 65.159 ± 0.001°
• Cell volume: 4032.06 ± 0.17 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: 0.0265
• Residual factor for significantly intense reflections: 0.0246
• Weighted residual factors for significantly intense reflections: 0.0611
• Weighted residual factors for all reflections included in the refinement: 0.0625
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No