Information card for entry 4503149

Structure parameters

• Formula: C41 H35 Br O5
• Calculated formula: C41 H35 Br O5
• Title of publication: Mapping Out the Molecular Interplay in Monohalobenzene Inclusion Complexes ofp-H-calix[5]arene Using Hirshfeld Surfaces
• Authors of publication: Clark, Thomas E.; Makha, Mohamed; Sobolev, Alexandre N.; Raston, Colin L.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2008
• Journal volume: 8
• Journal issue: 3
• Pages of publication: 890
• a: 19.552 ± 0.001 Å
• b: 19.552 Å
• c: 14.587 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 4829.2 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 158
• Hermann-Mauguin space group symbol: P 3 c 1
• Hall space group symbol: P 3 -2"c
• Residual factor for all reflections: 0.0771
• Residual factor for significantly intense reflections: 0.0557
• Weighted residual factors for significantly intense reflections: 0.1374
• Weighted residual factors for all reflections included in the refinement: 0.1566
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No