Information card for entry 4120214

Structure parameters

• Common name: 8d
• Formula: C33 H36 B10 Fe2 O2 S2
• Calculated formula: C33 H36 B10 Fe2 O2 S2
• SMILES: [Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)C(=O)[C@H]1[C@@H]2[C@@]3([B]49%10%11[BH]%12%13%14[BH]%15%16%17[BH]%18%19%20[BH]%21%22%23[BH]%244([BH]49%13[BH]9%12%16[BH]%15%18%21[BH]%22%2449)[C]%11%20%23([C]%10%14%17%19S/C=C\C(=O)[c]49[Fe]%10%11%12%13%14%15%16([cH]4[cH]%10[cH]%11[cH]9%12)[cH]4[cH]%16[cH]%15[cH]%14[cH]%134)[S]2)C[C@@H]1C=C3)[cH]1[cH]5[cH]6[cH]7[cH]81.[Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)C(=O)[C@@H]1[C@H]2[C@]3([B]49%10%11[BH]%12%13%14[BH]%15%16%17[BH]%18%19%20[BH]%21%22%23[BH]%244([BH]49%13[BH]9%12%16[BH]%15%18%21[BH]%22%2449)[C]%11%20%23([C]%10%14%17%19S/C=C\C(=O)[c]49[Fe]%10%11%12%13%14%15%16([cH]4[cH]%10[cH]%11[cH]9%12)[cH]4[cH]%16[cH]%15[cH]%14[cH]%134)[S]2)C[C@H]1C=C3)[cH]1[cH]5[cH]6[cH]7[cH]81
• Title of publication: Unprecedented Boron-Functionalized Carborane Derivatives by Facile and Selective Cobalt-Induced B-H Activation
• Authors of publication: Zhaojin Wang; Hongde Ye; Yuguang Li; Yizhi Li; Hong Yan
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 11289 - 11298
• a: 7.4352 ± 0.0013 Å
• b: 13.18 ± 0.002 Å
• c: 19.944 ± 0.004 Å
• α: 70.982 ± 0.003°
• β: 82.748 ± 0.003°
• γ: 75.681 ± 0.003°
• Cell volume: 1788.1 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0715
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.1201
• Weighted residual factors for all reflections included in the refinement: 0.1308
• Goodness-of-fit parameter for all reflections included in the refinement: 0.968
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No