Information card for entry 4321415

Structure parameters

• Formula: C53 H62 Ir2 N4 O4
• Calculated formula: C53 H62 Ir2 N4 O4
• SMILES: [Ir]1234([CH]5=[CH]3CC[CH]4=[CH]2CC5)[N](c2ccc(OC)cc2)=CN(c2ccc(OC)cc2)[Ir]234([N](c5ccc(OC)cc5)=CN1c1ccc(OC)cc1)[CH]1=[CH]2CC[CH]3=[CH]4CC1.c1(ccccc1)C
• Title of publication: A Reliable Method of Preparation of Diiridium Paddlewheel Complexes: Structures of the First Compounds with Ir25+ Cores
• Authors of publication: F. Albert Cotton; Chun Lin; Carlos A. Murillo
• Journal of publication: Inorganic Chemistry
• Year of publication: 2000
• Journal volume: 39
• Pages of publication: 4574 - 4578
• a: 9.195 ± 0.003 Å
• b: 27.42 ± 0.003 Å
• c: 18.306 ± 0.005 Å
• α: 90°
• β: 90.16 ± 0.02°
• γ: 90°
• Cell volume: 4615 ± 2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.051
• Residual factor for significantly intense reflections: 0.0296
• Weighted residual factors for all reflections: 0.0773
• Weighted residual factors for significantly intense reflections: 0.0716
• Goodness-of-fit parameter for all reflections: 1.054
• Goodness-of-fit parameter for significantly intense reflections: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No