Information card for entry 4511444

Structure parameters

• Chemical name: 2,5-bis(2-hydroxyethoxy)-1,4-bis(phenylethynyl)benzene
• Formula: C26 H20 O4
• Calculated formula: C26 H20 O4
• SMILES: O(c1c(C#Cc2ccccc2)cc(c(C#Cc2ccccc2)c1)OCCO)CCO
• Title of publication: Hydrogen-Bond-Assisted, Crossed Dipole π-Stacking in 1,4-Bis(phenylethynyl)benzene
• Authors of publication: Sanyal, Nibedita; Lahti, Paul M.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2006
• Journal volume: 6
• Journal issue: 6
• Pages of publication: 1253
• a: 22.552 ± 0.0009 Å
• b: 12.9259 ± 0.0004 Å
• c: 7.2463 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2112.33 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.1942
• Residual factor for significantly intense reflections: 0.1194
• Weighted residual factors for significantly intense reflections: 0.1455
• Weighted residual factors for all reflections included in the refinement: 0.1639
• Goodness-of-fit parameter for all reflections included in the refinement: 1.245
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No