Information card for entry 7152897

Structure parameters

• Formula: C38 H38 N6
• Calculated formula: C38 H38 N6
• SMILES: c12C(c3ccc(C(=c4ccc(n4)C(c4ccc(C(=c(n2)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: 13.937 ± 0.005 Å
• b: 19.444 ± 0.007 Å
• c: 11.779 ± 0.004 Å
• α: 90°
• β: 100.961 ± 0.014°
• γ: 90°
• Cell volume: 3133.8 ± 1.9 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 3
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.081
• Residual factor for significantly intense reflections: 0.0503
• Weighted residual factors for significantly intense reflections: 0.1126
• Weighted residual factors for all reflections included in the refinement: 0.1266
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No