Information card for entry 7015927

Structure parameters

• Formula: C15 H22 B10 Fe O S
• Calculated formula: C15 H22 B10 Fe O S
• SMILES: [BH]1234[BH]567[BH]891[BH]1%10%11[BH]%12%13%14[BH]%15%16%17[BH]25([BH]27%16[BH]681[BH]%10%12%152)[CH]4%14%17[C]39%11%13S/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: 30.811 ± 0.002 Å
• b: 15.3195 ± 0.0015 Å
• c: 23.37 ± 0.002 Å
• α: 90°
• β: 131.239 ± 0.003°
• γ: 90°
• Cell volume: 8294.8 ± 1.3 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0792
• Residual factor for significantly intense reflections: 0.0554
• Weighted residual factors for significantly intense reflections: 0.1195
• Weighted residual factors for all reflections included in the refinement: 0.1248
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No