Information card for entry 7029288

Structure parameters

• Formula: C20 H40 B20 Cl4 P4 S4
• Calculated formula: C20 H40 B20 Cl4 P4 S4
• SMILES: C1P(S[C]2345[BH]678[BH]9%10%11[BH]%12%13%14[BH]%152([C]57%10%12SP(CP(S[C]257%10[BH]%12%16%17[BH]%18%19%20[BH]%21%22%23[BH]%242([C]5%16%19%21SP1Cl)[BH]12%22[BH]5%18%23[BH]%16%20%17[BH]%177%12[BH]%10%241[BH]25%16%17)Cl)Cl)[BH]12%13[BH]59%14[BH]76%11[BH]638[BH]4%151[BH]2576)Cl.c1ccc(cc1)C.c1ccc(cc1)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: 15.802 ± 0.003 Å
• b: 13.219 ± 0.003 Å
• c: 20.265 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4233.1 ± 1.5 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0901
• Residual factor for significantly intense reflections: 0.0621
• Weighted residual factors for significantly intense reflections: 0.1201
• Weighted residual factors for all reflections included in the refinement: 0.1291
• Goodness-of-fit parameter for all reflections included in the refinement: 1.125
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No