Information card for entry 7015926

Structure parameters

• Formula: C28 H32 B10 Fe2 O2 S2
• Calculated formula: C28 H32 B10 Fe2 O2 S2
• SMILES: [BH]1234[BH]567[BH]89%10[BH]%11%12%13[BH]%14%15%16[BH]%171([BH]125[BH]268[BH]9%11%14[BH]%15%1712)[C]4%13%16([C]37%10%12S/C=C\C(=O)[c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]6[cH]7[cH]82)S/C=C\C(=O)[c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]6[cH]7[cH]82
• Title of publication: Disulfuration and hydrosulfuration of an alkyne at a 1,2-dicarba-closo-dodecaborane-thiolate ligand.
• Authors of publication: Ye, Hongde; Xu, Baohua; Xie, Mingshi; Li, Yizhi; Yan, Hong
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 24
• Pages of publication: 6541 - 6546
• a: 10.8684 ± 0.0012 Å
• b: 29.905 ± 0.003 Å
• c: 9.8368 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3197.2 ± 0.6 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0708
• Residual factor for significantly intense reflections: 0.0548
• Weighted residual factors for significantly intense reflections: 0.1149
• Weighted residual factors for all reflections included in the refinement: 0.1209
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No