Information card for entry 4110440

Structure parameters

• Chemical name: (5-methylresorcinol).(2,5-bis(4-pyridylethynyl)thiophene) 2/2
• Formula: C25 H18 N2 O2 S
• Calculated formula: C25 H18 N2 O2 S
• SMILES: s1c(ccc1C#Cc1ccncc1)C#Cc1ccncc1.Oc1cc(cc(O)c1)C
• 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: 8.1439 ± 0.0008 Å
• b: 19.0985 ± 0.0019 Å
• c: 28.074 ± 0.003 Å
• α: 89.826 ± 0.005°
• β: 88.74 ± 0.005°
• γ: 89.57 ± 0.005°
• Cell volume: 4365.3 ± 0.8 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: 0.1676
• Residual factor for significantly intense reflections: 0.0719
• Weighted residual factors for significantly intense reflections: 0.1468
• Weighted residual factors for all reflections included in the refinement: 0.1766
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No