Information card for entry 7152895

Structure parameters

• Formula: C38 H44 N6 O
• Calculated formula: C38 H44 N6 O
• SMILES: O.c12C(c3ccc(C(c4ccc([nH]4)C(c4ccc(C(c([nH]2)cc1)c1ccccn1)[nH]4)(CC)CC)c1ccccn1)[nH]3)(CC)CC
• 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: 10.477 ± 0.003 Å
• b: 12.939 ± 0.003 Å
• c: 13.929 ± 0.003 Å
• α: 111.981 ± 0.007°
• β: 99.22 ± 0.007°
• γ: 101.616 ± 0.007°
• Cell volume: 1656.4 ± 0.7 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: 0.0799
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.1151
• Weighted residual factors for all reflections included in the refinement: 0.1315
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No