Information card for entry 7032766

Structure parameters

• Formula: C54 H58 B Cl2 Ir N O3 P
• Calculated formula: C54 H58 B Cl2 Ir N O3 P
• SMILES: [Ir]12345([c]6([c]4([c]3([c]2([c]16C)C)C)C)C)(=C(OC)C=C(c1c5cccc1)c1ccc(cc1)N(=O)=O)[P](C)(C)C.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.ClCCl
• Title of publication: Electronic effects of substituents on the stability of the iridanaphthalene compound [Ir[upper bond 1 start]Cp*{[double bond, length as m-dash]C(OMe)CH[double bond, length as m-dash]C(o-C[upper bond 1 end]6H4)(Ph)}(PMe3)]PF6.
• Authors of publication: Talavera, M.; Bravo, J.; Castro, J.; García-Fontán, S; Hermida-Ramón, J M; Bolaño, S
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 46
• Pages of publication: 17366 - 17374
• a: 18.696 ± 0.002 Å
• b: 11.6073 ± 0.0014 Å
• c: 24.032 ± 0.003 Å
• α: 90°
• β: 112.526 ± 0.002°
• γ: 90°
• Cell volume: 4817.3 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• 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: 0.0599
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.0669
• Weighted residual factors for all reflections included in the refinement: 0.0784
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No