Information card for entry 7016788

Structure parameters

• Formula: C17 H25 B10 N
• Calculated formula: C17 H25 B10 N
• SMILES: [BH]1234[BH]567[BH]89%10[BH]%11%12%13[BH]%141([BH]1%15%11[BH]%118%12[BH]859[BH]526[BH]3%141[C]%15%1185C1=CC=CCC=C1)[C]47%10%13C1=CC(C(=C1)C)(C)C#N
• Title of publication: Synthesis and characterization of cyano-substituted carborane-based compounds. Molecular structure of [1-(4-C(7)H(7))-12-(C(5)H(3)-3-(CN)-3,4-(CH(3))(2))-C(2)B(10)H(10)].
• Authors of publication: Taylor, Jesse; Vargas, Wilda; Torvisco, Ana; Ruhlandt-Senge, Karin; Spencer, James T.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 40
• Pages of publication: 10585 - 10591
• a: 8.6794 ± 0.0017 Å
• b: 11.021 ± 0.002 Å
• c: 43.175 ± 0.009 Å
• α: 90°
• β: 91 ± 0.03°
• γ: 90°
• Cell volume: 4129.3 ± 1.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0933
• Residual factor for significantly intense reflections: 0.0729
• Weighted residual factors for significantly intense reflections: 0.1471
• Weighted residual factors for all reflections included in the refinement: 0.1573
• Goodness-of-fit parameter for all reflections included in the refinement: 1.18
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No