Information card for entry 2311700

Structure parameters

• Chemical name: TW-10-15 1,8-di(iodoethynyl)anthracene, 1,2-bis(4-pyridyl)ethylene
• Formula: C30 H18 I2 N2
• Calculated formula: C30 H18 I2 N2
• SMILES: c12c3cccc1cc1cccc(c1c2)C#C[I][n]1ccc(cc1)C=Cc1cc[n]([I]C#C3)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: 14.4231 ± 0.0012 Å
• b: 13.6011 ± 0.0011 Å
• c: 13.4798 ± 0.001 Å
• α: 90°
• β: 109.397 ± 0.003°
• γ: 90°
• Cell volume: 2494.2 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0949
• Residual factor for significantly intense reflections: 0.058
• Weighted residual factors for significantly intense reflections: 0.1389
• Weighted residual factors for all reflections included in the refinement: 0.1619
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No