Information card for entry 4515436

Structure parameters

• Formula: C54 H28 N10
• Calculated formula: C54 H28 N10
• SMILES: C(#N)C(C#N)=C1C=CC(C=C1)=C(C#N)C#N.n1(c2c(cccc2)c2c1cccc2)c1ccc(n2c3ccccc3c3ccccc23)cc1.C(#N)C(C#N)=C1C=CC(C=C1)=C(C#N)C#N
• Title of publication: Supramolecular Design of Donor-Acceptor Complexes via Heteroatom Replacement toward Structure and Electrical Transporting Property Tailoring.
• Authors of publication: Jin, Jianqun; Long, Guankui; Gao, Yongqian; Zhang, Jing; Ou, Changjin; Zhu, Caixia; Xu, Haixiao; Zhao, Jianfeng; Zhang, Mingtao; Huang, Wei
• Journal of publication: ACS applied materials & interfaces
• Year of publication: 2019
• Journal volume: 11
• Journal issue: 1
• Pages of publication: 1109 - 1116
• a: 6.6666 ± 0.0006 Å
• b: 10.8671 ± 0.0009 Å
• c: 16.3934 ± 0.0014 Å
• α: 74.003 ± 0.004°
• β: 85.192 ± 0.004°
• γ: 78.542 ± 0.004°
• Cell volume: 1118.37 ± 0.17 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0878
• Residual factor for significantly intense reflections: 0.0656
• Weighted residual factors for significantly intense reflections: 0.1624
• Weighted residual factors for all reflections included in the refinement: 0.1797
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No