Information card for entry 7106794

Structure parameters

• Formula: C144 H202 Cl12 O47
• Calculated formula: C144 H188 Cl12 O47
• Title of publication: Solvent and hydrogen confinement in molecular capsules – Hirshfeld surface and molecular simulation analysis
• Authors of publication: Martin, Adam D.; Boulos, Ramiz A.; Iyer, K. Swaminathan; Sobolev, Alexandre N.; Bond, Charles S.; Atwood, Jerry L.; Dalgarno, Scott J.; Raston, Colin L.
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2011
• Journal volume: 47
• Journal issue: 35
• Pages of publication: 9882 - 9884
• a: 22.1023 ± 0.0005 Å
• b: 22.48 ± 0.0005 Å
• c: 22.6463 ± 0.0018 Å
• α: 117.451 ± 0.001°
• β: 92.363 ± 0.004°
• γ: 118.837 ± 0.002°
• Cell volume: 8228.8 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1939
• Residual factor for significantly intense reflections: 0.1535
• Weighted residual factors for significantly intense reflections: 0.3441
• Weighted residual factors for all reflections included in the refinement: 0.3634
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No