Information card for entry 7106113

Structure parameters

• Formula: C36 H49 Cl F12 Ir2 N2 O P2
• Calculated formula: C36 H49 Cl F12 Ir2 N2 O P2
• SMILES: [Ir]123456789([c]%10%11[cH]1[c]2([cH]3[cH]4[c]5%11c1[n]([Ir]2345%10(Cl)[c]%10([c]2([c]3([c]4([c]5%10C)C)C)C)C)cccc1)N(C)C)[c]1([c]6([c]7([c]8([c]91C)C)C)C)C.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].O=C(C)C
• Title of publication: Charge-induced facial-selectivity in the formation of new cationic planar chiral iridacycles derived from aniline
• Authors of publication: Jean-Pierre Djukic; Wissam Iali; Michel Pfeffer; Xavier-Frederic Le Goff
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 3631
• a: 13.019 ± 0.001 Å
• b: 20.09 ± 0.001 Å
• c: 17.132 ± 0.001 Å
• α: 90°
• β: 108.824 ± 0.001°
• γ: 90°
• Cell volume: 4241.2 ± 0.5 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0696
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.1077
• Weighted residual factors for all reflections included in the refinement: 0.1312
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No