Information card for entry 7223342

Structure parameters

• Formula: C52 H41 N3 S2
• Calculated formula: C52 H41 N3 S2
• Title of publication: Formation of Unusual Dithiaphlorins from Condensation of 2,5-Bis(arylhydroxymethyl)thiophene and Pyrrole
• Authors of publication: Sharma, Ritambhara; Lee, Way-Zen; Ravikanth, Magalampalli
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 27.1164 ± 0.0012 Å
• b: 14.8221 ± 0.0007 Å
• c: 20.8971 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8399 ± 0.7 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.1171
• Residual factor for significantly intense reflections: 0.0826
• Weighted residual factors for significantly intense reflections: 0.2335
• Weighted residual factors for all reflections included in the refinement: 0.2527
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No