Information card for entry 4115733

Structure parameters

• Common name: carboranyl chloride
• Chemical name: 4,5,7,8,9,10,11,12-octamethyl-1-(3-chloropropyl), 2-dicarba-closo-dodeca-borane(12)
• Formula: C13 H33 B10 Cl
• Calculated formula: C13 H33 B10 Cl
• SMILES: ClCCC[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
• 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: 9.116 ± 0.004 Å
• b: 14.555 ± 0.007 Å
• c: 15.82 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2099.1 ± 1.7 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.1759
• Residual factor for significantly intense reflections: 0.0746
• Weighted residual factors for significantly intense reflections: 0.1767
• Weighted residual factors for all reflections included in the refinement: 0.2113
• Goodness-of-fit parameter for all reflections included in the refinement: 0.917
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No