Information card for entry 7101369

Structure parameters

• Formula: C48 H38 N2 S2
• Calculated formula: C48 H38 N2 S2
• Title of publication: Synthesis of Functionalized Thia Analogues of Phlorins and Covalently Linked Phlorin-Porphyrin Dyads
• Authors of publication: R.Frohlich; M.Ravikanth; Iti Gupta
• Journal of publication: Chemical Communications
• Year of publication: 2006
• Journal issue: 35
• a: 8.99 ± 0.001 Å
• b: 16.034 ± 0.001 Å
• c: 25.816 ± 0.001 Å
• α: 90°
• β: 98.78 ± 0.01°
• γ: 90°
• Cell volume: 3677.7 ± 0.5 ų
• Cell temperature: 198 ± 2 K
• Ambient diffraction temperature: 198 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0945
• Residual factor for significantly intense reflections: 0.0637
• Weighted residual factors for significantly intense reflections: 0.1504
• Weighted residual factors for all reflections included in the refinement: 0.1693
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No