Information card for entry 4110437

Structure parameters

• Chemical name: (5-iodoresorcinol).(9,10-bis(4-pyridylethynyl)anthracene) 2/2
• Formula: C34 H21 I N2 O2
• Calculated formula: C34 H21 I N2 O2
• SMILES: Ic1cc(O)cc(O)c1.C(#Cc1ccncc1)c1c2c(c(c3ccccc13)C#Cc1ccncc1)cccc2
• Title of publication: Enforced Face-to-Face Stacking of Organic Semiconductor Building Blocks within Hydrogen-Bonded Molecular Cocrystals
• Authors of publication: Anatoliy N. Sokolov; Tomislav Friščić; Leonard R. MacGillivray
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Pages of publication: 2806 - 2807
• a: 7.6588 ± 0.0008 Å
• b: 10.0715 ± 0.001 Å
• c: 17.6024 ± 0.0018 Å
• α: 81.751 ± 0.005°
• β: 82.555 ± 0.005°
• γ: 84.83 ± 0.005°
• Cell volume: 1328.9 ± 0.2 ų
• Cell temperature: 190 ± 2 K
• Ambient diffraction temperature: 190 ± 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: 0.1043
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.1187
• Weighted residual factors for all reflections included in the refinement: 0.1584
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No