Information card for entry 4112233

Structure parameters

• Common name: compound 2.(ca. 1.25H2O)
• Formula: C27 H38.5 B Ir N6 O10.25
• Calculated formula: C27 H38 B Ir N6 O10.261
• Title of publication: Isolation of a Stable 1-Iridabicyclo[3.2.0]hepta-1,3,6-triene and Its Reversible Transformation into an Iridacycloheptatriene
• Authors of publication: Margarita Paneque; Manuel L. Poveda; Nuria Rendón; Kurt Mereiter
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 1610 - 1611
• a: 13.911 ± 0.001 Å
• b: 14.533 ± 0.001 Å
• c: 16.558 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3347.5 ± 0.4 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0381
• Residual factor for significantly intense reflections: 0.0301
• Weighted residual factors for significantly intense reflections: 0.0682
• Weighted residual factors for all reflections included in the refinement: 0.0723
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No