Information card for entry 4025164

Structure parameters

• Formula: C54 H38 N2 O2
• Calculated formula: C54 H38 N2 O2
• SMILES: C#Cc1ccc(cc1)c1c(c(ccc1)c1ccc(cc1)C#C)NC=[NH+][C@H](C)c1ccccc1.C#Cc1ccc(cc1)c1c(c(ccc1)c1ccc(cc1)C#C)C(=O)[O-]
• Title of publication: Double-Stranded Supramolecular Assembly through Salt Bridge Formation between Rigid and Flexible Amidine and Carboxylic Acid Strands
• Authors of publication: Hiroki Iida; Munenori Shimoyama; Yoshio Furusho; Eiji Yashima
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 417 - 423
• a: 15.706 ± 0.003 Å
• b: 12.873 ± 0.002 Å
• c: 20.451 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4134.9 ± 1.3 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1097
• Residual factor for significantly intense reflections: 0.0703
• Weighted residual factors for significantly intense reflections: 0.1321
• Weighted residual factors for all reflections included in the refinement: 0.1466
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No