Information card for entry 2311698

Structure parameters

• Chemical name: TW-10-45 1,8-di(iodoethynyl)anthracene, (4,4'-bipyridyl-1-oxide)2
• Formula: C38 H24 I2 N4 O2
• Calculated formula: C38 H24 I2 N4 O2
• SMILES: c12c(cccc1cc1cccc(c1c2)C#C[I][n]1ccc(cc1)c1ccn(=O)cc1)C#C[I][n]1ccc(cc1)c1ccn(=O)cc1
• Title of publication: A new tecton with parallel halogen-bond donors: a path to supramolecular rectangles.
• Authors of publication: Wijethunga, Tharanga K.; Đaković, Marijana; Desper, John; Aakeröy, Christer B
• Journal of publication: Acta crystallographica Section B, Structural science, crystal engineering and materials
• Year of publication: 2017
• Journal volume: 73
• Journal issue: Pt 2
• Pages of publication: 163 - 167
• a: 9.6027 ± 0.0018 Å
• b: 10.0523 ± 0.0019 Å
• c: 18.021 ± 0.004 Å
• α: 85.6 ± 0.005°
• β: 80.043 ± 0.005°
• γ: 68.603 ± 0.005°
• Cell volume: 1595.1 ± 0.6 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0411
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.0929
• Weighted residual factors for all reflections included in the refinement: 0.0948
• Goodness-of-fit parameter for all reflections included in the refinement: 1.129
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No