Information card for entry 4083957

Structure parameters

• Formula: C55 H48 Cl5 Ir N2 O P2
• Calculated formula: C55 H48 Cl5 Ir N2 O P2
• SMILES: [Ir](Cl)(Cl)(Cl)(Cl)(Cl)[N](=O)Nc1ccc(cc1)C.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Formation of Coordinated Nitrosamines by Reaction of K[IrCl5NO] with Primary Amines
• Authors of publication: Doctorovich, Fabio; Di Salvo, Florencia; Escola, Natalia; Trápani, Cecilia; Shimon, Linda
• Journal of publication: Organometallics
• Year of publication: 2005
• Journal volume: 24
• Journal issue: 20
• Pages of publication: 4707
• a: 10.706 ± 0.002 Å
• b: 21.686 ± 0.004 Å
• c: 21.954 ± 0.004 Å
• α: 90°
• β: 100.16 ± 0.03°
• γ: 90°
• Cell volume: 5017.1 ± 1.7 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 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: 0.0777
• Residual factor for significantly intense reflections: 0.0481
• Weighted residual factors for significantly intense reflections: 0.1072
• Weighted residual factors for all reflections included in the refinement: 0.1173
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No