Information card for entry 7106633

Structure parameters

• Formula: C15 H23 B11 N2
• Calculated formula: C15 H23 B11 N2
• SMILES: [n]12ccccc1c1[n](B2[B]2345[C]6789[C]%10%11%12(CCC6)[BH]627[BH]27%11[BH]%1146[BH]465[BH]538[BH]39%10[BH]845[BH]%1223[BH]7%1168)cccc1
• Title of publication: Selective cage boron/carbon extrusion reaction of 13-vertex carborane m-1,2-(CH2)3-1,2-C2B11H11: formation of nido-CB10, closo-CB10, and closo-C2B10 species
• Authors of publication: Jian Zhang; Hoi-Shan Chan; Zuowei Xie
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 8082
• a: 24.3055 ± 0.0018 Å
• b: 16.5785 ± 0.0011 Å
• c: 14.2903 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5758.3 ± 0.7 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• 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: 0.148
• Residual factor for significantly intense reflections: 0.0816
• Weighted residual factors for significantly intense reflections: 0.2045
• Weighted residual factors for all reflections included in the refinement: 0.2716
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No