Information card for entry 7116491

Structure parameters

• Common name: SSB-10-100
• Chemical name: Methyl 5,6-dimethoxy-1-methyl-4,7bis(phenylethynyl)-1H-indole-2-carboxylate
• Formula: C29 H23 N O4
• Calculated formula: C29 H23 N O4
• SMILES: O(c1c(c2c(n(c(c2)C(=O)OC)C)c(C#Cc2ccccc2)c1OC)C#Cc1ccccc1)C
• Title of publication: Eumelanin-inspired core derived from vanillin: a new building block for organic semiconductors.
• Authors of publication: Selvaraju, Subhashini; Niradha Sachinthani, K. A.; Hopson, RaiAnna A; McFarland, Frederick M.; Guo, Song; Rheingold, Arnold L.; Nelson, Toby L.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2015
• Journal volume: 51
• Journal issue: 14
• Pages of publication: 2957
• a: 7.8653 ± 0.0006 Å
• b: 12.7093 ± 0.001 Å
• c: 12.7665 ± 0.0009 Å
• α: 105.75 ± 0.002°
• β: 100.5 ± 0.002°
• γ: 105.51 ± 0.002°
• Cell volume: 1137.98 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0819
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.1161
• Weighted residual factors for all reflections included in the refinement: 0.1347
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No