Information card for entry 2311697

Structure parameters

• Formula: C38 H24 I2 N8
• Calculated formula: C38 H24 I2 N8
• SMILES: c1(c2cc3c(cccc3cc2ccc1)C#CI)C#CI.c1cnccc1/N=N/c1ccncc1.n1ccc(/N=N/c2ccncc2)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: 16.0411 ± 0.0011 Å
• b: 22.6435 ± 0.0011 Å
• c: 9.6728 ± 0.0007 Å
• α: 90°
• β: 102.322 ± 0.007°
• γ: 90°
• Cell volume: 3432.5 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0671
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.0808
• Weighted residual factors for all reflections included in the refinement: 0.0921
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No