Information card for entry 4129535

Structure parameters

• Common name: BPE.4,6-diIodo res
• Chemical name: '4,4'-(1,2-ethenediyl)bispyridine 4,6-diiodo-1,3-benzenediol'
• Formula: C18 H14 I2 N2 O2
• Calculated formula: C18 H14 I2 N2 O2
• SMILES: Ic1cc(I)c(O)cc1O.n1ccc(cc1)/C=C/c1ccncc1
• Title of publication: Mechanical Properties of a Series of Macro- and Nanodimensional Organic Cocrystals Correlate with Atomic Polarizability.
• Authors of publication: Rupasinghe, Thilini P.; Hutchins, Kristin M.; Bandaranayake, Bimali S.; Ghorai, Suman; Karunatilake, Chandana; Bučar, Dejan-Krešimir; Swenson, Dale C.; Arnold, Mark A.; MacGillivray, Leonard R.; Tivanski, Alexei V.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 40
• Pages of publication: 12768 - 12771
• a: 9.2179 ± 0.001 Å
• b: 10.6179 ± 0.0012 Å
• c: 11.037 ± 0.0012 Å
• α: 75.671 ± 0.005°
• β: 70.31 ± 0.005°
• γ: 64.891 ± 0.005°
• Cell volume: 914.02 ± 0.18 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0254
• Residual factor for significantly intense reflections: 0.0221
• Weighted residual factors for significantly intense reflections: 0.0557
• Weighted residual factors for all reflections included in the refinement: 0.057
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No