Information card for entry 7226002

Structure parameters

• Formula: C37 H33 N3
• Calculated formula: C37 H33 N3
• SMILES: c12c3cccc1C(c1cc(cc4c1N2c1c(C4(C)C)cc(cc1C3(C)C)c1ccncc1)c1ccncc1)(C)C
• Title of publication: N-Heterotriangulene chromophores with 4-pyridyl anchors for dye-sensitized solar cells
• Authors of publication: Meinhardt, Ute; Lodermeyer, Fabian; Schaub, Tobias A.; Kunzmann, Andreas; Dral, Pavlo O.; Sale, Anna Chiara; Hampel, Frank; Guldi, Dirk M.; Costa, Ruben D.; Kivala, Milan
• Journal of publication: RSC Adv.
• Year of publication: 2016
• Journal volume: 6
• Journal issue: 71
• Pages of publication: 67372
• a: 15.0018 ± 0.0006 Å
• b: 11.1825 ± 0.0004 Å
• c: 16.9177 ± 0.0007 Å
• α: 90°
• β: 110.262 ± 0.004°
• γ: 90°
• Cell volume: 2662.45 ± 0.19 ų
• Cell temperature: 173 ± 0.1 K
• Ambient diffraction temperature: 173 ± 0.1 K
• Number of distinct elements: 3
• 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: 0.0806
• Residual factor for significantly intense reflections: 0.053
• Weighted residual factors for significantly intense reflections: 0.1277
• Weighted residual factors for all reflections included in the refinement: 0.1517
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No