Information card for entry 4032164

Structure parameters

• Formula: C20 H14 I O P
• Calculated formula: C20 H14 I O P
• SMILES: IC#Cc1ccc(P(=O)(c2ccccc2)c2ccccc2)cc1
• Title of publication: Cooperative Binding in a Phosphine Oxide-Based Halogen Bonded Dimer Drives Supramolecular Oligomerization.
• Authors of publication: Maugeri, Leonardo; Lébl, Tomáš; Cordes, David B.; Slawin, Alexandra M. Z.; Philp, Douglas
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 4
• Pages of publication: 1986 - 1995
• a: 12.546 ± 0.002 Å
• b: 8.1344 ± 0.0014 Å
• c: 17.974 ± 0.003 Å
• α: 90°
• β: 99.441 ± 0.004°
• γ: 90°
• Cell volume: 1809.5 ± 0.5 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 5
• 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: 0.0327
• Residual factor for significantly intense reflections: 0.0266
• Weighted residual factors for significantly intense reflections: 0.0797
• Weighted residual factors for all reflections included in the refinement: 0.0831
• Goodness-of-fit parameter for all reflections included in the refinement: 1.238
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No