Information card for entry 4103764

Structure parameters

• Common name: (diacetylenylbenzylNH3)2og monomer
• Formula: C28 H26 N4 O6
• Calculated formula: C28 H26 N4 O6
• SMILES: C(c1ccc(cc1)C#CC#C)[NH3+].C(=O)(C(=O)NCC(=O)[O-])NCC(=O)[O-].C(c1ccc(cc1)C#CC#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: 4.931 ± 0.003 Å
• b: 10.017 ± 0.007 Å
• c: 13.738 ± 0.009 Å
• α: 85.899 ± 0.014°
• β: 84.56 ± 0.02°
• γ: 85.141 ± 0.016°
• Cell volume: 671.7 ± 0.8 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1917
• Residual factor for significantly intense reflections: 0.0781
• Weighted residual factors for significantly intense reflections: 0.1111
• Weighted residual factors for all reflections included in the refinement: 0.1551
• Goodness-of-fit parameter for all reflections included in the refinement: 0.823
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No