Information card for entry 7007840

Structure parameters

• Formula: C58.92 H85.5 B10.83 O5.25
• Calculated formula: C58.91 H86 B10.84 O5.26
• 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: 35.416 ± 0.004 Å
• b: 35.416 Å
• c: 18.021 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 19575 ± 3 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 4
• Space group number: 175
• Hermann-Mauguin space group symbol: P 6/m
• Hall space group symbol: -P 6
• Residual factor for all reflections: 0.2006
• Residual factor for significantly intense reflections: 0.1171
• Weighted residual factors for significantly intense reflections: 0.2734
• Weighted residual factors for all reflections included in the refinement: 0.34
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No