Information card for entry 4129026

Structure parameters

• Formula: C95.44 H136.52 Cl0.37 N6 O5.82 P
• Calculated formula: C95.445 H136.52 Cl0.37 N6 O5.815 P
• Title of publication: Linear Supramolecular Polymers Driven by Anion-Anion Dimerization of Difunctional Phosphonate Monomers Inside Cyanostar Macrocycles.
• Authors of publication: Zhao, Wei; Qiao, Bo; Tropp, Joshua; Pink, Maren; Azoulay, Jason D.; Flood, Amar H.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 12
• Pages of publication: 4980 - 4989
• a: 16.1688 ± 0.0006 Å
• b: 18.0527 ± 0.0008 Å
• c: 18.8483 ± 0.0008 Å
• α: 63.1338 ± 0.0018°
• β: 76.4813 ± 0.0019°
• γ: 68.8934 ± 0.0019°
• Cell volume: 4561.9 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1754
• Residual factor for significantly intense reflections: 0.1139
• Weighted residual factors for significantly intense reflections: 0.3151
• Weighted residual factors for all reflections included in the refinement: 0.3375
• Goodness-of-fit parameter for all reflections included in the refinement: 1.966
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No