Information card for entry 7233166

Structure parameters

• Formula: C54 H53.77 Cl0.24 N2 O4
• Calculated formula: C54 H53.764 Cl0.236 N2 O4
• Title of publication: Synthesis of upper rim-double-bridged calix[4]arenes bearing seven membered rings and related compounds
• Authors of publication: Tlustý, M.; Eigner, V.; Babor, M.; Kohout, M.; Lhoták, P.
• Journal of publication: RSC Advances
• Year of publication: 2019
• Journal volume: 9
• Journal issue: 38
• Pages of publication: 22017
• a: 14.5403 ± 0.0003 Å
• b: 14.5403 ± 0.0003 Å
• c: 36.4429 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 6672.5 ± 0.2 ų
• Cell temperature: 180 K
• Ambient diffraction temperature: 180 K
• Number of distinct elements: 5
• Space group number: 169
• Hermann-Mauguin space group symbol: P 61
• Hall space group symbol: P 61
• Residual factor for all reflections: 0.0441
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for all reflections: 0.1007
• Weighted residual factors for significantly intense reflections: 0.1004
• Weighted residual factors for all reflections included in the refinement: 0.1007
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9255
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No