Information card for entry 1569379

Structure parameters

• Chemical name: 6,6'-Diheptyl-3,3'-bis[(pyridin-3-yl)ethynyl]-5<i>H</i>,5'<i>H</i>-dipyrrolo[1,2-<i>b</i>:1',2'-<i>g</i>][2,6]naphthyridine-5,5'-dione
• Formula: C42 H42 N4 O2
• Calculated formula: C42 H42 N4 O2
• SMILES: c1cc(C#Cc2cccnc2)n2c1c(c1c(=O)n3c(ccc3c(c1c2=O)CCCCCCC)C#Cc1cnccc1)CCCCCCC
• Title of publication: 6,6′-Diheptyl-3,3′-bis[(pyridin-3-yl)ethynyl]-5H,5′H-dipyrrolo[1,2-b:1′,2′-g][2,6]naphthyridine-5,5′-dione
• Authors of publication: Xiang, Juan; Gao, Huan; Ma, Zhengyu; Cai, Xiaohua; Zhang, Yu-Peng
• Journal of publication: IUCrData
• Year of publication: 2023
• Journal volume: 8
• Journal issue: 6
• Pages of publication: x230513
• a: 12.3973 ± 0.0004 Å
• b: 4.7662 ± 0.00015 Å
• c: 31.5382 ± 0.001 Å
• α: 90°
• β: 99.318 ± 0.003°
• γ: 90°
• Cell volume: 1838.94 ± 0.1 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 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: 0.1053
• Residual factor for significantly intense reflections: 0.0899
• Weighted residual factors for significantly intense reflections: 0.2287
• Weighted residual factors for all reflections included in the refinement: 0.2545
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No