Information card for entry 7152896

Structure parameters

• Formula: C38 H43.33 N6 O0.66
• Calculated formula: C38 H43.3333 N6 O0.666667
• Title of publication: The syn and anti isomers of the porphyrinogen-like precursor of calix[4]phyrin: isolation, X-ray structure, anion binding and fluoride-ion-mediated proton-deuterium exchange studies.
• Authors of publication: Guchhait, Tapas; Jha, Vikesh Kumar; Mani, Ganesan
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2013
• Journal volume: 11
• Journal issue: 17
• Pages of publication: 2818 - 2826
• a: 11.774 ± 0.002 Å
• b: 13.988 ± 0.003 Å
• c: 17.936 ± 0.003 Å
• α: 97.519 ± 0.006°
• β: 104.854 ± 0.006°
• γ: 111.281 ± 0.005°
• Cell volume: 2577 ± 0.8 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.1194
• Residual factor for significantly intense reflections: 0.053
• Weighted residual factors for significantly intense reflections: 0.1182
• Weighted residual factors for all reflections included in the refinement: 0.1475
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No