Information card for entry 7029336

Structure parameters

• Chemical name: tetrabutylammonium 1,4-bis(1-ethynyl-undecahydro- 7,8-dicarba-nido-decaborate(1-))benzene
• Formula: C46 H98 B18 N2
• Calculated formula: C46 H98.06 B18 N2
• Title of publication: Synthesis of closo- and nido-biscarboranes with rigid unsaturated linkers as precursors to linear metallacarborane-based molecular rods.
• Authors of publication: Safronov, Alexander V.; Sevryugina, Yulia V.; Pichaandi, Kothanda Rama; Jalisatgi, Satish S.; Hawthorne, M. Frederick
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 13
• Pages of publication: 4969 - 4977
• a: 10.9742 ± 0.0016 Å
• b: 15.71 ± 0.002 Å
• c: 16.935 ± 0.003 Å
• α: 90°
• β: 90.556 ± 0.003°
• γ: 90°
• Cell volume: 2919.5 ± 0.8 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.158
• Residual factor for significantly intense reflections: 0.0702
• Weighted residual factors for significantly intense reflections: 0.1771
• Weighted residual factors for all reflections included in the refinement: 0.2187
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No