Information card for entry 4022810

Structure parameters

• Formula: C68.5 H71.5 Cl10.5 N8 O6 S
• Calculated formula: C68.5 H71.5 Cl10.5 N8 O6 S
• SMILES: O=C1Nc2c([NH+]=Cc3[nH]c(c(c3CCC)C)C(c3[nH]c(c(c3C)CCC)C=[NH+]c3c(NC(=O)c4[nH]c(c(c4c4ccccc4)C)C(c4[nH]c1c(c4C)c1ccccc1)(C)C)cccc3)c1ccc(cc1)C)cccc2.S(=O)(=O)([O-])[O-].C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
• Title of publication: Bipyrrole- and Dipyrromethane-Based Amido-imine Hybrid Macrocycles. New Receptors for Oxoanions
• Authors of publication: Evgeny A. Katayev; Nikolay V. Boev; Victor N. Khrustalev; Yuri A. Ustynyuk; I. G. Tananaev; Jonathan L. Sessler
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 2886 - 2896
• a: 16.94 ± 0.03 Å
• b: 32.91 ± 0.04 Å
• c: 13.758 ± 0.018 Å
• α: 90°
• β: 95.16 ± 0.02°
• γ: 90°
• Cell volume: 7640 ± 18 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.2351
• Residual factor for significantly intense reflections: 0.0765
• Weighted residual factors for significantly intense reflections: 0.1584
• Weighted residual factors for all reflections included in the refinement: 0.2035
• Goodness-of-fit parameter for all reflections included in the refinement: 0.792
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No