Information card for entry 7109174

Structure parameters

• Formula: C68 H68 N4 O4 Zn
• Calculated formula: C68 H68 N4 O4 Zn
• SMILES: c12=C(c3ccc4=C(c5ccc6C(=c7ccc8[n]7[Zn](n2c(=C8c2c(OCC)cccc2OCC)cc1)([n]34)n56)C#Cc1ccc(cc1)CCCCCC)c1c(OCC)cccc1OCC)C#Cc1ccc(cc1)CCCCCC
• Title of publication: Dramatic enhancement of carrier mobility via effective secondary structural arrangement resulting from the substituents in a porphyrin transistor
• Authors of publication: Seung Hyun Chae; Soojung Choi; Jicheol Shin; Youngmee Kim; Sung-Jin Kim; Dong Hoon Choi; SukJoong Lee
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 3994
• a: 10.2621 ± 0.0011 Å
• b: 23.923 ± 0.003 Å
• c: 11.125 ± 0.0012 Å
• α: 90°
• β: 90.8 ± 0.01°
• γ: 90°
• Cell volume: 2730.9 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.1119
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for significantly intense reflections: 0.1075
• Weighted residual factors for all reflections included in the refinement: 0.1201
• Goodness-of-fit parameter for all reflections included in the refinement: 0.837
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No