Information card for entry 7154206

Structure parameters

• Formula: C62 H55 N5
• Calculated formula: C62 H55 N5
• SMILES: c12C(c3ccc(C(c4ccc([nH]4)C(c4ccc(C(c([nH]2)cc1)(c1ccccc1)CCC#C)[nH]4)(c1ccccc1)CCC#C)(c1ccccc1)CCC#C)[nH]3)(c1ccccc1)CCC#C.C(#N)C
• Title of publication: Water-soluble aryl-extended calix[4]pyrroles with unperturbed aromatic cavities: synthesis and binding studies.
• Authors of publication: Hernández-Alonso, D; Zankowski, S.; Adriaenssens, L.; Ballester, P.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 13
• Journal issue: 4
• Pages of publication: 1022 - 1029
• a: 8.9089 ± 0.0003 Å
• b: 14.1642 ± 0.0004 Å
• c: 19.4386 ± 0.0006 Å
• α: 95.371 ± 0.001°
• β: 96.23 ± 0.001°
• γ: 101.484 ± 0.001°
• Cell volume: 2372.84 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0547
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.1235
• Weighted residual factors for all reflections included in the refinement: 0.1357
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No