Information card for entry 7128907

Structure parameters

• Formula: C27 H24 I N O2
• Calculated formula: C27 H24 I N O2
• SMILES: Ic1c2c(c3c(c1)cccc3)c1c(ccc3ccccc13)CN(C2)C(=O)OC(C)(C)C
• 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: 10.158 ± 0.005 Å
• b: 9.42 ± 0.004 Å
• c: 12.633 ± 0.005 Å
• α: 90°
• β: 108.94 ± 0.02°
• γ: 90°
• Cell volume: 1143.4 ± 0.9 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: 0.0562
• Residual factor for significantly intense reflections: 0.0544
• Weighted residual factors for significantly intense reflections: 0.1375
• Weighted residual factors for all reflections included in the refinement: 0.1386
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No