Information card for entry 7128909

Structure parameters

• Formula: C28 H27 I2 N O3
• Calculated formula: C28 H27 I2 N O3
• SMILES: Ic1c2c(c3ccccc3c1)c1c(c(I)cc3ccccc13)CN(C2)C(=O)OC(C)(C)C.OC
• Title of publication: A supramolecular double-helix based on complementary phosphate-guanidinium pairing.
• Authors of publication: Thiele, Maike; Octa-Smolin, Frescilia; Thölke, Simon; Wölper, Christoph; Linders, Jürgen; Mayer, Christian; Haberhauer, Gebhard; Niemeyer, Jochen
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 77
• Pages of publication: 9842 - 9845
• a: 11.8508 ± 0.0016 Å
• b: 9.1039 ± 0.0012 Å
• c: 13.2298 ± 0.0017 Å
• α: 90°
• β: 115.219 ± 0.006°
• γ: 90°
• Cell volume: 1291.3 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0468
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.1045
• Weighted residual factors for all reflections included in the refinement: 0.1088
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No