Information card for entry 2200167

Structure parameters

• Common name: co-crystal with 1,4-bis[(4-pyridyl)ethynyl]benzene and chloranilic acid
• Chemical name: 1,4-bis[(4-pyridinium)ethynyl]benzene chloranilate
• Formula: C26 H14 Cl2 N2 O4
• Calculated formula: C26 H14 Cl2 N2 O4
• SMILES: C1(=C([O-])C(=O)C(=C([O-])C1=O)Cl)Cl.c1c(ccc(c1)C#Cc1cc[nH+]cc1)C#Cc1cc[nH+]cc1
• Title of publication: One-dimensional hydrogen-bonded molecular tapes in 1,4-bis[(4-pyridinio)ethynyl]benzene chloranilate
• Authors of publication: Akhtaruzzaman, Md.; Tomura, Masaaki; Yamashita, Yoshiro
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 4
• Pages of publication: o353 - o355
• a: 7.6279 ± 0.0009 Å
• b: 8.4019 ± 0.001 Å
• c: 8.6291 ± 0.0004 Å
• α: 97.171 ± 0.006°
• β: 99.673 ± 0.006°
• γ: 95.728 ± 0.01°
• Cell volume: 536.76 ± 0.1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1227
• Residual factor for significantly intense reflections: 0.0534
• Weighted residual factors for all reflections included in the refinement: 0.161
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes