Information card for entry 7109250

Structure parameters

• Formula: C56 H48 N6 O2
• Calculated formula: C56 H48 N6 O2
• SMILES: C1(=O)C(=C([O-])C1=c1ccc(/C=N/N(c2ccccc2)c2ccccc2)[n+]1CCCc1ccccc1)c1ccc(/C=N/N(c2ccccc2)c2ccccc2)n1CCCc1ccccc1
• Title of publication: Manipulating open-circuit voltage in an organic photovoltaic device via a phenylalkyl side chain
• Authors of publication: Swee Ling Lam; Xiaoqian Liu; Fangli Zhao; Chi-Lik Ken Lee; Wei Lek Kwan
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 4543
• a: 10.125 ± 0.009 Å
• b: 10.347 ± 0.009 Å
• c: 11.204 ± 0.009 Å
• α: 104.475 ± 0.015°
• β: 94.514 ± 0.017°
• γ: 104.237 ± 0.016°
• Cell volume: 1089.2 ± 1.6 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: 0.2305
• Residual factor for significantly intense reflections: 0.1413
• Weighted residual factors for significantly intense reflections: 0.3114
• Weighted residual factors for all reflections included in the refinement: 0.3628
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No