Information card for entry 4072788

Structure parameters

• Common name: compound (11)
• Formula: C33.25 H40.5 B Cl0.5 Ir N6 O14
• Calculated formula: C33.25 H40.5 B Cl0.5 Ir N6 O14
• Title of publication: Metallacycloheptatrienes of Iridium(III): Synthesis and Reactivity
• Authors of publication: Paneque, Margarita; Posadas, Cristina M.; Poveda, Manuel L.; Rendón, Nuria; Santos, Laura L.; Álvarez, Eleuterio; Salazar, Verónica; Mereiter, Kurt; Oñate, Enrique
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Journal issue: 14
• Pages of publication: 3403
• a: 11.2272 ± 0.0014 Å
• b: 18.882 ± 0.002 Å
• c: 19.527 ± 0.003 Å
• α: 75.816 ± 0.002°
• β: 78.055 ± 0.002°
• γ: 75.87 ± 0.002°
• Cell volume: 3844 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.091
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.0661
• Weighted residual factors for all reflections included in the refinement: 0.0731
• Goodness-of-fit parameter for all reflections included in the refinement: 0.782
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No