Information card for entry 4065070

Structure parameters

• Formula: C26 H30 B10 Fe2 S2
• Calculated formula: C26 H30 B10 Fe2 S2
• SMILES: [Fe]12345678([c]9(C%10=C[C@@H]%11S[C]%12%13%14%15[BH]%16%17%18[BH]%19%20%21[BH]%22%23%24[BH]%25%12([BH]%12%26%23[BH]%23%20%22[BH]%20%16%19[BH]%16%14%17[BH]%13%25%12[BH]%26%23%20%16)[C]%15%18%21%24C%11(S%10)[c]%10%11[cH]%12[Fe]%13%14%15%16%17%18%10([cH]%11[cH]%13[cH]%12%14)[cH]%10[cH]%15[cH]%16[cH]%17[cH]%18%10)[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]5[cH]6[cH]7[cH]81
• 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: 9.335 ± 0.003 Å
• b: 13.704 ± 0.004 Å
• c: 22.207 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2840.9 ± 1.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.048
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.0963
• Weighted residual factors for all reflections included in the refinement: 0.1009
• Goodness-of-fit parameter for all reflections included in the refinement: 1.141
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No