Information card for entry 7029286

Structure parameters

• Formula: C14 H42 B20 Cl4 P2 S4
• Calculated formula: C12 H38 B20 P2 S4
• SMILES: S1P(S[C]2345[C]678(SP(S[C]9%10%11%12[C]%13%14%151[BH]1%169[BH]9%17%13[BH]%13%18%14[BH]%14%10%15[BH]%10%15%18[BH]%18%17%13[BH]%13%169[BH]9%111[BH]%12%14%10[BH]%15%18%139)C(C)(C)C)[BH]192[BH]2%103[BH]3%114[BH]456[BH]56%11[BH]%11%103[BH]392[BH]271[BH]845[BH]6%1132)C(C)(C)C
• Title of publication: 1,3,2-Dithiaphospholanes with an annelated 1,2-dicarba-closo-dodecaborane(12) unit: formation and reactivity.
• Authors of publication: Wrackmeyer, Bernd; Klimkina, Elena V.; Milius, Wolfgang
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 13
• Pages of publication: 5021 - 5043
• a: 20.194 ± 0.004 Å
• b: 11.41 ± 0.002 Å
• c: 31.852 ± 0.006 Å
• α: 90°
• β: 91.73 ± 0.03°
• γ: 90°
• Cell volume: 7336 ± 2 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 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: 0.1355
• Residual factor for significantly intense reflections: 0.0904
• Weighted residual factors for significantly intense reflections: 0.2527
• Weighted residual factors for all reflections included in the refinement: 0.2718
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No