Information card for entry 7234723

Structure parameters

• Common name: SSB-14-17
• Chemical name: Nelson05
• Formula: C29 H21 N3 O8
• Calculated formula: C29 H21 N3 O8
• Title of publication: Effects of structural variations on the optical and electronic properties of eumelanin-inspired small molecules
• Authors of publication: Subhashini Selvaraju; Santosh Adhikari; RaiAnna A. Hopson; Shuo Dai; Arnold L. Rheingold; Mario F. Borunda; Toby L. Nelson
• Journal of publication: Journal of Materials Chemistry C
• Year of publication: 2016
• Journal volume: 4
• Pages of publication: 3995 - 3999
• a: 14.0196 ± 0.0003 Å
• b: 13.8603 ± 0.0004 Å
• c: 12.8511 ± 0.0004 Å
• α: 90°
• β: 90.778 ± 0.001°
• γ: 90°
• Cell volume: 2496.94 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0553
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.098
• Weighted residual factors for all reflections included in the refinement: 0.1082
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No