Information card for entry 1555744

Structure parameters

• Formula: C52 H56 N2 Si2
• Calculated formula: C52 H56 N2 Si2
• SMILES: [Si](C#Cc1c2nc3c(nc2c(c2c1cc1ccccc1c2)C#C[Si](C(C)C)(C(C)C)C(C)C)c1cccc2ccc4cccc3c4c12)(C(C)C)(C(C)C)C(C)C
• Title of publication: K-Conjugated Dibenzoazahexacenes.
• Authors of publication: Antonicelli, Gabriella; Gozalvez, Cristian; Atxabal, Ainhoa; Melle-Franco, Manuel; Hueso, Luis E.; Mateo-Alonso, Aurelio
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 18
• Pages of publication: 4694 - 4697
• a: 7.8003 ± 0.0009 Å
• b: 16.2905 ± 0.0009 Å
• c: 17.4071 ± 0.0012 Å
• α: 79.797 ± 0.005°
• β: 87.838 ± 0.007°
• γ: 87.209 ± 0.006°
• Cell volume: 2173.4 ± 0.3 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 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: 0.1143
• Residual factor for significantly intense reflections: 0.0729
• Weighted residual factors for significantly intense reflections: 0.1791
• Weighted residual factors for all reflections included in the refinement: 0.2101
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No