Information card for entry 7213051

Structure parameters

• Chemical name: 5,17-Bis(3-bromophenyl)-25,26,27,28-tetrapropoxycalixarene
• Formula: C52 H54 Br2 O4
• Calculated formula: C52 H54 Br2 O4
• SMILES: c12cc(cc(c1OCCC)Cc1cccc(c1OCCC)Cc1cc(cc(c1OCCC)Cc1cccc(c1OCCC)C2)c1cc(Br)ccc1)c1cc(Br)ccc1
• Title of publication: Synthesis and conformational studies of a series of 5,17-bis-aryl-25,26,27,28-tetrapropoxycalix[4]arenes: the influence of π‒π interactions on the molecular structure
• Authors of publication: Larsen, Mogens; Krebs, Frederik C.; Harrit, Niels; Jørgensen, Mikkel
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 2
• Year of publication: 1999
• Journal issue: 8
• Pages of publication: 1749
• a: 30.89 ± 0.006 Å
• b: 9.59 ± 0.002 Å
• c: 18.151 ± 0.004 Å
• α: 90°
• β: 123.02 ± 0.03°
• γ: 90°
• Cell volume: 4508 ± 2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.076
• Residual factor for significantly intense reflections: 0.0512
• Weighted residual factors for all reflections: 0.1431
• Weighted residual factors for significantly intense reflections: 0.1234
• Goodness-of-fit parameter for all reflections: 1.023
• Goodness-of-fit parameter for significantly intense reflections: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No