Information card for entry 4029059

Structure parameters

• Formula: C50.45 H44.9 Cl0.9 N4 O4
• Calculated formula: C50.4482 H44.8964 Cl0.8964 N4 O4
• SMILES: c12ccccc1c1c3C(=O)N(C(=O)c4c3c3c(c5c4c4ccccc4[nH]5)C(=O)N(C(=O)c3c1[nH]2)c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C.C(Cl)Cl
• Title of publication: Diindole-annulated naphthalene diimides: synthesis and optical and electronic properties of syn- and anti-isomers.
• Authors of publication: Suraru, Sabin-Lucian; Burschka, Christian; Würthner, Frank
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 1
• Pages of publication: 128 - 139
• a: 10.8868 ± 0.0004 Å
• b: 11.9949 ± 0.0005 Å
• c: 16.3976 ± 0.0006 Å
• α: 81.721 ± 0.002°
• β: 74.868 ± 0.002°
• γ: 72.391 ± 0.002°
• Cell volume: 1965.27 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0407
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for significantly intense reflections: 0.0873
• Weighted residual factors for all reflections included in the refinement: 0.0914
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No