Information card for entry 4124211

Structure parameters

• Formula: C53 H51 N3 O2 S2
• Calculated formula: C53 H51 N3 O2 S2
• SMILES: S1C(Sc2c1cccc2)=C1C=C2N(C3c4c2c2c1cccc2c1c4c(C(C=3)=C(C#N)C#N)ccc1)c1c(OCCCCCCCC)cc(cc1OCCCCCCCC)C
• Title of publication: Push-Pull Type Oligo(N-annulated perylene)quinodimethanes: Chain Length and Solvent-Dependent Ground States and Physical Properties.
• Authors of publication: Zeng, Zebing; Lee, Sangsu; Son, Minjung; Fukuda, Kotaro; Burrezo, Paula Mayorga; Zhu, Xiaojian; Qi, Qingbiao; Li, Run-Wei; Navarrete, Juan T López; Ding, Jun; Casado, Juan; Nakano, Masayoshi; Kim, Dongho; Wu, Jishan
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 26
• Pages of publication: 8572 - 8583
• a: 9.2392 ± 0.0004 Å
• b: 15.2056 ± 0.0006 Å
• c: 15.345 ± 0.0006 Å
• α: 94.735 ± 0.0018°
• β: 105.045 ± 0.0018°
• γ: 94.651 ± 0.0018°
• Cell volume: 2062.98 ± 0.15 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: 0.059
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for significantly intense reflections: 0.1098
• Weighted residual factors for all reflections included in the refinement: 0.119
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No