Information card for entry 2004577

Structure parameters

• Common name: hexaazatriphenylenehexacarboxamide solvate
• Formula: C22 H25 N12 O8.5 S2
• Calculated formula: C22 H25 N12 O8.5 S2
• Title of publication: Hexaazatriphenylenehexacarboxamide Solvate Exhibiting π-Complexation in the Solid State
• Authors of publication: Beeson, J. C.; Czarnik, A. W.; Fitzgerald, L. J.; Gerkin, R. E.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 3
• Pages of publication: 724 - 729
• a: 12.723 ± 0.004 Å
• b: 13.429 ± 0.002 Å
• c: 8.737 ± 0.007 Å
• α: 103.54 ± 0.03°
• β: 99.02 ± 0.05°
• γ: 92.72 ± 0.04°
• Cell volume: 1427.8 ± 1.3 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 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: 0.047
• Weighted residual factors for significantly intense reflections: 0.052
• Goodness-of-fit parameter for significantly intense reflections: 1.68
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No