Information card for entry 7007842

Structure parameters

• Formula: C57.25 H85.17 B10.83 Cl0.17 O6
• Calculated formula: C57.245 H83.17 B10.84 Cl0.17 O6.005
• Title of publication: Solution and solid state studies on the binding of isomeric carboranes C2B10H12 by p-Bu(t)-calix[5]arene.
• Authors of publication: Clark, Thomas E.; Makha, Mohamed; Raston, Colin L.; Sobolev, Alexandre N.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2006
• Journal issue: 46
• Pages of publication: 5449 - 5453
• a: 35.564 ± 0.003 Å
• b: 35.564 Å
• c: 17.908 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 19615 ± 3 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 5
• Space group number: 175
• Hermann-Mauguin space group symbol: P 6/m
• Hall space group symbol: -P 6
• Residual factor for all reflections: 0.2801
• Residual factor for significantly intense reflections: 0.108
• Weighted residual factors for significantly intense reflections: 0.2564
• Weighted residual factors for all reflections included in the refinement: 0.3985
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No