Information card for entry 2004401

Structure parameters

• Formula: C42 H54 N2 O14 S2
• Calculated formula: C46 H46 N2 O16 S2
• Title of publication: 7,7'-Bis[(aza-18-crown-6)carbonyl]thioindigo
• Authors of publication: Bien, J. T.; Shang, M.; Smith, B. D.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 1
• Pages of publication: 183 - 186
• a: 9.267 ± 0.002 Å
• b: 10.344 ± 0.003 Å
• c: 12.149 ± 0.002 Å
• α: 97.29 ± 0.02°
• β: 104.51 ± 0.02°
• γ: 105.49 ± 0.02°
• Cell volume: 1062.8 ± 0.5 ų
• Cell temperature: 293 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 significantly intense reflections: 0.05085
• Weighted residual factors for significantly intense reflections: 0.06747
• Goodness-of-fit parameter for significantly intense reflections: 2.256
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No