Information card for entry 7109172

Structure parameters

• Chemical name: tetra(4-cyanophenyl)ethylene
• Formula: C30 H16 N4
• Calculated formula: C30 H16 N4
• SMILES: c1(ccc(cc1)C(=C(c1ccc(cc1)C#N)c1ccc(cc1)C#N)c1ccc(cc1)C#N)C#N
• Title of publication: From a supramolecular tetranitrile to a porous covalent triazine-based framework with high gas uptake capacities
• Authors of publication: Asamanjoy Bhunia; Vera Vasylyeva; Christoph Janiak
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 3961
• a: 22.0767 ± 0.0008 Å
• b: 22.0767 ± 0.0008 Å
• c: 21.1707 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 10318.2 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 142
• Hermann-Mauguin space group symbol: I 41/a c d :2
• Hall space group symbol: -I 4bd 2c
• Residual factor for all reflections: 0.066
• Residual factor for significantly intense reflections: 0.0592
• Weighted residual factors for significantly intense reflections: 0.1643
• Weighted residual factors for all reflections included in the refinement: 0.1693
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No