Information card for entry 7116339

Structure parameters

• Formula: C52 H48 N2 O4
• Calculated formula: C52 H48 N2 O4
• SMILES: c1(=O)n(c(c2c(=O)n(c(c12)c1ccc(cc1)c1ccc(OCCCC)cc1)Cc1ccccc1)c1ccc(cc1)c1ccc(OCCCC)cc1)Cc1ccccc1
• Title of publication: Detection of nitroaromatic vapours with diketopyrrolopyrrole thin films: exploring the role of structural order and morphology on thin film properties and fluorescence quenching efficiency
• Authors of publication: Monika Warzecha; Jesus Calvo-Castro; Alan R. Kennedy; Alisdair N. Macpherson; Kenneth Shankland; Norman Shankland; Andrew J. McLean; Callum J. McHugh
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 1143
• a: 20.5116 ± 0.0014 Å
• b: 5.1146 ± 0.0004 Å
• c: 21.4898 ± 0.0015 Å
• α: 90°
• β: 116.49 ± 0.002°
• γ: 90°
• Cell volume: 2017.8 ± 0.3 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.085
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.1058
• Weighted residual factors for all reflections included in the refinement: 0.1222
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No