Information card for entry 4029058

Structure parameters

• Formula: C44 H48 N4 O6
• Calculated formula: C44 H48 N4 O6
• SMILES: N1(C(=O)c2c3[nH]c4c(c3c3c5c2c(c2[nH]c6c(c2c5C(=O)N(C3=O)CCC)ccc(c6)C(C)(C)C)C1=O)ccc(c4)C(C)(C)C)CCC.C(C)OC(=O)C
• 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: 7.7338 ± 0.0002 Å
• b: 26.7364 ± 0.0007 Å
• c: 18.136 ± 0.0005 Å
• α: 90°
• β: 102.266 ± 0.001°
• γ: 90°
• Cell volume: 3664.45 ± 0.17 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0398
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.0959
• Weighted residual factors for all reflections included in the refinement: 0.0974
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No