Information card for entry 4514047

Structure parameters

• Formula: C58 H62 N4 Si2
• Calculated formula: C58 H62 N4 Si2
• SMILES: c12c(c3nc2=Cc2c4c(c([nH]2)C(=c2c5c(c(n2)C=c2c6c(c(=C3C#C[Si](C(C)C)(C(C)C)C(C)C)[nH]2)cccc6)cccc5)C#C[Si](C(C)C)(C(C)C)C(C)C)cccc4)cccc1
• Title of publication: Engineering Thin Films of a Tetrabenzoporphyrin toward Efficient Charge-Carrier Transport: Selective Formation of a Brickwork Motif.
• Authors of publication: Takahashi, Kohtaro; Shan, Bowen; Xu, Xiaomin; Yang, Shuaijun; Koganezawa, Tomoyuki; Kuzuhara, Daiki; Aratani, Naoki; Suzuki, Mitsuharu; Miao, Qian; Yamada, Hiroko
• Journal of publication: ACS applied materials & interfaces
• Year of publication: 2017
• a: 8.21844 ± 0.00015 Å
• b: 8.23048 ± 0.00015 Å
• c: 18.9666 ± 0.0004 Å
• α: 86.5438 ± 0.0007°
• β: 88.8447 ± 0.0007°
• γ: 67.9519 ± 0.0007°
• Cell volume: 1186.94 ± 0.04 ų
• Cell temperature: 103 K
• Ambient diffraction temperature: 103 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for all reflections included in the refinement: 0.1126
• Goodness-of-fit parameter for all reflections included in the refinement: 1.144
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No