Information card for entry 4022811

Structure parameters

• Formula: C77 H92 N8 O6 S4
• Calculated formula: C77 H92 N8 O6 S4
• SMILES: O=C1Nc2c([NH+]=Cc3[nH]c(c(c3CCC)C)[C@H](c3[nH]c(c(c3C)CCC)C=[NH+]c3c(NC(=O)c4[nH]c(c(c4c4ccccc4)C)[C@H](c4[nH]c1c(c4C)c1ccccc1)c1ccccc1)cccc3)c1ccc(cc1)C)cccc2.S(=O)(C)C.S(=O)(C)C.S(=O)(C)C.S(=O)(C)C
• 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: 13.6128 ± 0.0017 Å
• b: 14.7819 ± 0.0019 Å
• c: 19.996 ± 0.003 Å
• α: 95.734 ± 0.005°
• β: 103.59 ± 0.005°
• γ: 110.139 ± 0.005°
• Cell volume: 3599.1 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2172
• Residual factor for significantly intense reflections: 0.0792
• Weighted residual factors for significantly intense reflections: 0.1368
• Weighted residual factors for all reflections included in the refinement: 0.1598
• 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: Yes
• Has Fobs: No