Information card for entry 4329257

Structure parameters

• Formula: C22 H23 B7 Fe
• Calculated formula: C22 H23 B7 Fe
• SMILES: [Fe]123456789([C]%10%11([CH]%12%132[BH]2%145[CH]51[BH]1%154[BH]43%10[BH]3%11%12[BH]%10%13%14[BH]251[BH]%1543%10)c1ccc(cc1)C#Cc1ccccc1)[cH]1[cH]9[cH]8[cH]7[cH]61
• Title of publication: New Palladium-Catalyzed Cross-Coupling Routes to Carbon Functionalized Metallatricarbadecaboranes
• Authors of publication: Ariane Perez-Gavilan; Patrick J. Carroll; Larry G. Sneddon
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 5903 - 5910
• a: 13.4895 ± 0.0004 Å
• b: 18.6032 ± 0.0005 Å
• c: 8.4772 ± 0.0002 Å
• α: 90°
• β: 102.267 ± 0.001°
• γ: 90°
• Cell volume: 2078.76 ± 0.1 ų
• Cell temperature: 143 ± 1 K
• Ambient diffraction temperature: 143 ± 1 K
• Number of distinct elements: 4
• 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: 0.0617
• Residual factor for significantly intense reflections: 0.0574
• Weighted residual factors for significantly intense reflections: 0.1291
• Weighted residual factors for all reflections included in the refinement: 0.1305
• Goodness-of-fit parameter for all reflections included in the refinement: 1.292
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No