Information card for entry 4069966

Structure parameters

• Formula: C48 H62 B Ir N6 O2
• Calculated formula: C48 H62 B Ir N6 O2
• SMILES: [Ir]12345([n]6n([BH](n7[n]1c(cc7)c1c(cc(cc1C3)C)C)n1[n]2c(cc1)c1c(cc(cc1C4)C)C)ccc6c1c(cc(cc1C)C)C)[CH2]=[C]5C#C.O(CC)CC.O(CC)CC
• Title of publication: Ethylene Coordination and Acetylene Dimerization at Tp′IrIIICenters
• Authors of publication: Lara, Patricia; López-Serrano, Joaquín; Maya, Celia; Paneque, Margarita; Poveda, Manuel L.; Sánchez, Luis J.; Valpuesta, José E. V.; Carmona, Ernesto
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 16
• Pages of publication: 4649
• a: 15.8725 ± 0.0004 Å
• b: 22.6956 ± 0.0005 Å
• c: 12.7001 ± 0.0003 Å
• α: 90°
• β: 104.253 ± 0.001°
• γ: 90°
• Cell volume: 4434.2 ± 0.18 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• 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: 0.047
• Residual factor for significantly intense reflections: 0.0317
• Weighted residual factors for significantly intense reflections: 0.068
• Weighted residual factors for all reflections included in the refinement: 0.073
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No