Information card for entry 2217021

Structure parameters

• Chemical name: Dibenzyl 3,3',4,4'-tetramethyl-5,5'-(ethynediyl)bis(pyrrole-2-carboxylate)
• Formula: C30 H28 N2 O4
• Calculated formula: C30 H28 N2 O4
• SMILES: c1(c(c(c(C#Cc2c(c(c(C(=O)OCc3ccccc3)[nH]2)C)C)[nH]1)C)C)C(=O)OCc1ccccc1
• Title of publication: Dibenzyl 3,3',4,4'-tetramethyl-5,5'-(ethynediyl)bis(pyrrole-2-carboxylate)
• Authors of publication: Tanui, Hillary K.; Fronczek, Frank R.; Vicente, M. Graça H.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 1
• Pages of publication: o75 - o75
• a: 19.34 ± 0.002 Å
• b: 9.8955 ± 0.001 Å
• c: 13.8495 ± 0.0015 Å
• α: 90°
• β: 110.217 ± 0.006°
• γ: 90°
• Cell volume: 2487.2 ± 0.5 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.054
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.117
• Weighted residual factors for all reflections included in the refinement: 0.124
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes