Information card for entry 7110545

Structure parameters

• Chemical name: complex of trans-1,2-bis(2-pyridyl)ethylene and 2,5-dichloro-3,6-dihydroxy-1,4-benzoquinone
• Formula: C18 H12 Cl2 N2 O4
• Calculated formula: C18 H12 Cl2 N2 O4
• SMILES: c1cccc(/C=C/c2cccc[nH+]2)[nH+]1.C1(=C([O-])C(=O)C(=C([O-])C1=O)Cl)Cl
• Title of publication: Novel supramolecular synthon in crystal engineering: ionic complexes of 4,4'-bipyridine and 1,2-bis(2-pyridyl)ethylene with 2,5-dichloro-3,6-dihydroxy-1,4-benzoquinone
• Authors of publication: Zaman, Md. Badruz; Tomura, Masaaki; Yamashita, Yoshiro
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 1999
• Journal issue: 11
• Pages of publication: 999 - 1000
• a: 9.855 ± 0.001 Å
• b: 11.245 ± 0.001 Å
• c: 3.9057 ± 0.0006 Å
• α: 91.34 ± 0.01°
• β: 99.69 ± 0.01°
• γ: 111.702 ± 0.008°
• Cell volume: 394.67 ± 0.09 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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: 0.0332
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for significantly intense reflections: 0.0336
• Weighted residual factors for all reflections included in the refinement: 0.0336
• Goodness-of-fit parameter for all reflections included in the refinement: 1.242
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No