Information card for entry 7128906

Structure parameters

• Formula: C23 H20 Br N3
• Calculated formula: C23 H20 Br N3
• SMILES: [Br-].[N+]1(Cc2c(c3c(cc2)cccc3)c2c(ccc3ccccc23)C1)=C(N)N
• 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: 8.8577 ± 0.0002 Å
• b: 8.9307 ± 0.0002 Å
• c: 18.7699 ± 0.0004 Å
• α: 91.7 ± 0.001°
• β: 93.975 ± 0.001°
• γ: 108.2 ± 0.001°
• Cell volume: 1405.06 ± 0.05 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 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 all reflections: 0.0594
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.1161
• Weighted residual factors for all reflections included in the refinement: 0.1212
• 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