Information card for entry 4115732

Structure parameters

• Chemical name: 1-cyanopropyl-4,5,7,8,9,10,11,12-octamethyl-1,2- dicarba-closo-dodecaborane(12)
• Formula: C14 H33 B10 N
• Calculated formula: C14 H33 B10 N
• SMILES: [C]1234([CH]567[BH]891[B]1%102(C)[B]2%113(C)[BH]345[B]45%11([B]%11%102([B]291([B]168(C)[B]734(C)[B]5%1121C)C)C)C)CCCC#N
• Title of publication: The Syntheses of Amphiphilic Camouflaged Carboranes as Modules for Supramolecular Construction
• Authors of publication: A. Maderna; A. Herzog; Carolyn B. Knobler; M. Frederick Hawthorne
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2001
• Journal volume: 123
• Pages of publication: 10423 - 10424
• a: 9.134 ± 0.003 Å
• b: 14.592 ± 0.005 Å
• c: 15.832 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2110.1 ± 1.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0802
• Residual factor for significantly intense reflections: 0.0694
• Weighted residual factors for significantly intense reflections: 0.1919
• Weighted residual factors for all reflections included in the refinement: 0.2061
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No