Information card for entry 4065067

Structure parameters

• Formula: C31 H36 B9 Co Fe2 O S2
• Calculated formula: C31 H36 B9 Co Fe2 O S2
• SMILES: [Co]123456([S]([C]789[BH]%10%11%12[BH]%13%14%15[BH]%16([BH]%17%18%19[H][BH]9%19%20[BH]79%12[BH]7%10%15[BH]%13%16%17[BH]9%18%207)[C]8%11%14[S]6CC(=O)[c]67[Fe]89%10%11%12%13%14([cH]6[cH]8[cH]9[cH]7%10)[cH]6[cH]%14[cH]%13[cH]%12[cH]%116)C(=C1)[c]16[Fe]789%10%11%12%13([cH]1[cH]7[cH]8[cH]69)[cH]1[cH]%13[cH]%12[cH]%11[cH]%101)[cH]1[cH]4[cH]5[cH]3[cH]21
• Title of publication: Reactivity of the 16-Electron CpCo versus Cp*Co Half-Sandwich Complex Containing ano-Carborane-1,2-dithiolate Ligand toward Ethynylferrocene
• Authors of publication: Bai, Wenjuan; Liu, Guifeng; Guoyiqibayi, Gulnisa; Yan, Hong
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 19
• Pages of publication: 5188
• a: 12.0829 ± 0.0008 Å
• b: 21.2557 ± 0.0013 Å
• c: 13.5383 ± 0.0009 Å
• α: 90°
• β: 105.001 ± 0.001°
• γ: 90°
• Cell volume: 3358.6 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0447
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for significantly intense reflections: 0.0875
• Weighted residual factors for all reflections included in the refinement: 0.0906
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No