Information card for entry 4103761

Structure parameters

• Common name: (benzylNH3)2og
• Formula: C20 H26 N4 O6
• Calculated formula: C20 H26 N4 O6
• SMILES: C(=O)(NCC(=O)[O-])C(=O)NCC(=O)[O-].C([NH3+])c1ccccc1.C(c1ccccc1)[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: 4.9193 ± 0.0009 Å
• b: 10.2941 ± 0.0019 Å
• c: 10.765 ± 0.002 Å
• α: 88.508 ± 0.005°
• β: 76.911 ± 0.004°
• γ: 85.008 ± 0.004°
• Cell volume: 528.95 ± 0.17 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: 0.0956
• Residual factor for significantly intense reflections: 0.0847
• Weighted residual factors for significantly intense reflections: 0.2172
• Weighted residual factors for all reflections included in the refinement: 0.2383
• Goodness-of-fit parameter for all reflections included in the refinement: 1.149
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No