Information card for entry 4335661

Structure parameters

• Formula: C15 H30 B8 I N
• Calculated formula: C15 H30 B8 I N
• SMILES: Ic1ccc([C]234[CH]56[BH]783[BH]392[BH]2%107[BH]7%11%12[BH]5([BH]68%10%11)[BH]5%12[CH]43[BH]9275)cc1.[NH+](CC)(CC)CC
• Title of publication: Carbon Insertion into arachno-6,9-C2B8H14 via Acyl Chlorides. Skeletal Alkylcarbonation (SAC) Reactions: A New Route for Tricarbollides
• Authors of publication: Mario Bakardjiev; Bohumil Štíbr; Josef Holub; Zdeňka Padělková; Aleš Růžička
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 9087 - 9093
• a: 9.306 ± 0.0003 Å
• b: 11.13 ± 0.0008 Å
• c: 20.1821 ± 0.0011 Å
• α: 90°
• β: 97.688 ± 0.004°
• γ: 90°
• Cell volume: 2071.6 ± 0.2 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0541
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.089
• Weighted residual factors for all reflections included in the refinement: 0.0976
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No