Information card for entry 4116552

Structure parameters

• Common name: S2N3-TFA
• Formula: C58 H36 F15 N3 O10 S2
• Calculated formula: C58 H36 F15 N3 O10 S2
• Title of publication: Novel Core-Modified Expanded Porphyrins with meso-Aryl Substituents: Synthesis, Spectral and Structural Characterization
• Authors of publication: Seenichamy Jeyaprakash Narayanan; Bashyam Sridevi; Tavarekere K. Chandrashekar; Ashwani Vij; Raja Roy
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 1999
• Journal volume: 121
• Pages of publication: 9053 - 9068
• a: 13.7165 ± 0.0003 Å
• b: 14.8857 ± 0.0002 Å
• c: 16.5289 ± 0.0004 Å
• α: 104.403 ± 0.001°
• β: 109.278 ± 0.001°
• γ: 107.093 ± 0.001°
• Cell volume: 2812.42 ± 0.11 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0931
• Residual factor for significantly intense reflections: 0.0739
• Weighted residual factors for significantly intense reflections: 0.1784
• Weighted residual factors for all reflections included in the refinement: 0.1926
• Goodness-of-fit parameter for all reflections included in the refinement: 1.197
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No