Information card for entry 4120210

Structure parameters

• Common name: 7b
• Formula: C29.5 H33 B10 Cl Fe O2 S2
• Calculated formula: C29.5 H33 B10 Cl Fe O2 S2
• SMILES: [Fe]12345678([c]9([cH]4[cH]3[cH]2[cH]19)C(=O)\C=C/S[C]1234[BH]9%10%11[BH]%12%131[BH]1%142[BH]2%15%16[BH]%17%18%19[BH]%20%21%15[B]%15312[C]4%11%21([BH]9%17%20[BH]%10%12%18[BH]%13%14%16%19)S[C@@H]1[C@H]([C@H]2C=C[C@@]%151C2)C(=O)c1ccccc1)[cH]1[cH]5[cH]6[cH]7[cH]81.[Fe]12345678([c]9([cH]4[cH]3[cH]2[cH]19)C(=O)\C=C/S[C]1234[BH]9%10%11[BH]%12%131[BH]1%142[BH]2%15%16[BH]%17%18%19[BH]%20%21%15[B]%15312[C]4%11%21([BH]9%17%20[BH]%10%12%18[BH]%13%14%16%19)S[C@H]1[C@@H]([C@@H]2C=C[C@]%151C2)C(=O)c1ccccc1)[cH]1[cH]5[cH]6[cH]7[cH]81.C(Cl)Cl
• 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: 11.5384 ± 0.0018 Å
• b: 13.4259 ± 0.0011 Å
• c: 22.357 ± 0.0015 Å
• α: 107.473 ± 0.002°
• β: 94.976 ± 0.003°
• γ: 90.0002°
• Cell volume: 3289.9 ± 0.6 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0775
• Residual factor for significantly intense reflections: 0.0558
• Weighted residual factors for significantly intense reflections: 0.1381
• Weighted residual factors for all reflections included in the refinement: 0.1447
• 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: No
• Has Fobs: No