Information card for entry 4029057

Structure parameters

• Formula: C50 H60 N4 O4
• Calculated formula: C50 H60 N4 O4
• SMILES: c12c3c4C(=O)N(C(=O)c3c3c5cc(ccc5[nH]c3c1C(=O)N(C(=O)c2c1[nH]c2ccc(cc2c41)C(C)(C)C)CCCCCCCC)C(C)(C)C)CCCCCCCC
• 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: 18.837 ± 0.002 Å
• b: 5.7769 ± 0.0006 Å
• c: 19.372 ± 0.002 Å
• α: 90°
• β: 101.358 ± 0.008°
• γ: 90°
• Cell volume: 2066.8 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0898
• Residual factor for significantly intense reflections: 0.0537
• Weighted residual factors for significantly intense reflections: 0.1054
• Weighted residual factors for all reflections included in the refinement: 0.1203
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No