Information card for entry 7106115

Structure parameters

• Formula: C33 H42 Cl Cr Ir N2 O4
• Calculated formula: C33 H42 Cl Cr Ir N2 O4
• SMILES: [Ir]12345([c]67[Cr]89%10%11([cH]6[c]8([cH]9[cH]%10[c]7%11c6[n]1ccc(c6)C(C)(C)C)N(C)C)(C#[O])(C#[O])C#[O])(Cl)[c]1([c]5([c]4([c]3([c]21C)C)C)C)C.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: 10.649 ± 0.001 Å
• b: 15.812 ± 0.001 Å
• c: 21.131 ± 0.001 Å
• α: 90°
• β: 107.397 ± 0.003°
• γ: 90°
• Cell volume: 3395.3 ± 0.4 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 7
• 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: 0.0883
• Residual factor for significantly intense reflections: 0.0495
• Weighted residual factors for significantly intense reflections: 0.0624
• Weighted residual factors for all reflections included in the refinement: 0.0729
• Goodness-of-fit parameter for all reflections included in the refinement: 1.127
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No