Information card for entry 4511440

Structure parameters

• Formula: C67 H52 Cl6 O5
• Calculated formula: C66.98 H51.98 Cl5.94 O5
• Title of publication: Varying the Interplay of Calix[5]arenes through Chloromethane Inclusion
• Authors of publication: Clark, Thomas E.; Makha, Mohamed; Raston, Colin L.; Sobolev, Alexandre N.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2006
• Journal volume: 6
• Journal issue: 12
• Pages of publication: 2783
• a: 18.639 ± 0.004 Å
• b: 11.066 ± 0.002 Å
• c: 28.419 ± 0.006 Å
• α: 90°
• β: 108.043 ± 0.003°
• γ: 90°
• Cell volume: 5573 ± 2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.1544
• Residual factor for significantly intense reflections: 0.0977
• Weighted residual factors for significantly intense reflections: 0.2421
• Weighted residual factors for all reflections included in the refinement: 0.2861
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No