Information card for entry 4113076

Structure parameters

• Chemical name: 5,15-Bis(1,3-dithanyl)-10,20-diphenylporphyrin
• Formula: C40 H34 N4 S4
• Calculated formula: C40 H34 N4 S4
• Title of publication: The Dithianyl Group as a Synthon in Porphyrin Chemistry: Condensation Reactions and Preparation of Formylporphyrins under Basic Conditions
• Authors of publication: Mathias O. Senge; Sabine S. Hatscher; Arno Wiehe; Katja Dahms; Andrea Kelling
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 13634 - 13635
• a: 6.6701 ± 0.0007 Å
• b: 12.0093 ± 0.0016 Å
• c: 21.684 ± 0.003 Å
• α: 90°
• β: 92.974 ± 0.009°
• γ: 90°
• Cell volume: 1734.6 ± 0.4 ų
• Cell temperature: 210 ± 2 K
• Ambient diffraction temperature: 210 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.125
• Residual factor for significantly intense reflections: 0.0581
• Weighted residual factors for significantly intense reflections: 0.0994
• Weighted residual factors for all reflections included in the refinement: 0.1166
• Goodness-of-fit parameter for all reflections included in the refinement: 0.891
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No