Information card for entry 7003379

Structure parameters

• Formula: C22 H52 B11 N3
• Calculated formula: C22 H52 B11 N3
• SMILES: [n]1(c(cccc1)C#N)[B]123[BH]456[BH]789[BH]%1014[BH]147[BH]7%118[BH]859[BH]536[BH]%118([BH]347[BH]2%101[H]3)[H]5.[N+](CCCC)(CCCC)(CCCC)CCCC
• Title of publication: Borane reaction chemistry. Alkyne insertion reactions into boron-containing clusters. Products from the thermolysis of [6,9-(2-HCC‒C5H4N)2-arachno-B10H12]
• Authors of publication: Bould, Jonathan; Laromaine, Anna; Bullen, Neil J.; Viñas, Clara; Thornton-Pett, Mark; Sillanpää, Reijo; Kivekäs, Raikko; Kennedy, John D.; Teixidor, Francesc
• Journal of publication: Dalton Transactions
• Year of publication: 2008
• Journal issue: 12
• Pages of publication: 1552 - 1563
• a: 14.3648 ± 0.0002 Å
• b: 11.512 ± 0.0001 Å
• c: 19.9629 ± 0.0003 Å
• α: 90°
• β: 106.883 ± 0°
• γ: 90°
• Cell volume: 3158.93 ± 0.07 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.0712
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.1085
• Weighted residual factors for all reflections included in the refinement: 0.1203
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No