Information card for entry 2203467

Structure parameters

• Common name: 4,5-Bis(2-hydroxybenzoic acid methyl ester)phthalonitrile
• Chemical name: Dimethyl 2,2'-(4,5-dimercapto-o-phenylenedioxy)dibenzoate
• Formula: C24 H16 N2 O6
• Calculated formula: C24 H16 N2 O6
• SMILES: COC(=O)c1ccccc1Oc1cc(C#N)c(cc1Oc1ccccc1C(=O)OC)C#N
• Title of publication: Dimethyl 2,2'-(4,5-dicyano-<i>o</i>-phenylenedioxy)dibenzoate
• Authors of publication: Ocak, Nazan; Büyükgüngör, Orhan; Akdemir, Nesuhi; Ag̃ar, Erbil; Özil, Musa; Erdönmez, Ahmet
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 4
• Pages of publication: o505 - o507
• a: 22.1158 ± 0.0016 Å
• b: 12.8114 ± 0.0009 Å
• c: 21.802 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6177.3 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.1192
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.0985
• Weighted residual factors for all reflections included in the refinement: 0.1176
• Goodness-of-fit parameter for all reflections included in the refinement: 0.803
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No