Information card for entry 4022809

Structure parameters

• Formula: C72.5 H85.5 Cl4.5 N8 O5 S3
• Calculated formula: C72.5 H85.5 Cl4.5 N8 O5 S3
• 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: 14.1044 ± 0.0019 Å
• b: 14.891 ± 0.002 Å
• c: 18.791 ± 0.003 Å
• α: 89.975 ± 0.005°
• β: 76.025 ± 0.005°
• γ: 88.303 ± 0.005°
• Cell volume: 3828.1 ± 1 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1858
• Residual factor for significantly intense reflections: 0.0973
• Weighted residual factors for significantly intense reflections: 0.2073
• Weighted residual factors for all reflections included in the refinement: 0.2399
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No