Information card for entry 4103763

Structure parameters

• Common name: (ethynylbenzylNH3)2og
• Formula: C24 H26 N4 O6
• Calculated formula: C24 H26 N4 O6
• SMILES: C(c1ccc(cc1)C#C)[NH3+].N(C(=O)C(=O)NCC(=O)[O-])CC(=O)[O-].C(c1ccc(cc1)C#C)[NH3+]
• Title of publication: Weak Interactions Dominating the Supramolecular Self-Assembly in a Salt: A Designed Single-Crystal-to-Single-Crystal Topochemical Polymerization of a Terminal Aryldiacetylene
• Authors of publication: Zhong Li; Frank W. Fowler; Joseph W. Lauher
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 634 - 643
• a: 4.943 ± 0.002 Å
• b: 23.463 ± 0.009 Å
• c: 10.699 ± 0.004 Å
• α: 90°
• β: 101.774 ± 0.007°
• γ: 90°
• Cell volume: 1214.7 ± 0.8 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.2736
• Residual factor for significantly intense reflections: 0.0792
• Weighted residual factors for significantly intense reflections: 0.1758
• Weighted residual factors for all reflections included in the refinement: 0.2584
• Goodness-of-fit parameter for all reflections included in the refinement: 0.72
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No