Information card for entry 2017437

Structure parameters

• Chemical name: Phenazinium 3-carboxylato-1-benzofuran-2-carboxylic acid
• Formula: C22 H14 N2 O5
• Calculated formula: C22 H14 N2 O5
• SMILES: o1c(c(c2ccccc12)C(=O)[O-])C(=O)O.c1cccc2nc3ccccc3[nH+]c12
• Title of publication: Hydrogen bonding and π‒π interactions in 1-benzofuran-2,3-dicarboxylic acid and its 1:1 cocrystals with pyridine, phenazine and 1,4-phenylenediamine
• Authors of publication: Titi, Hatem M.; Goldberg, Israel
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 12
• Pages of publication: o639 - o644
• a: 5.3881 ± 0.0002 Å
• b: 8.3227 ± 0.0004 Å
• c: 18.6514 ± 0.0011 Å
• α: 90°
• β: 90.3794 ± 0.0018°
• γ: 90°
• Cell volume: 836.38 ± 0.07 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 4
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.081
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.0918
• Weighted residual factors for all reflections included in the refinement: 0.1051
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes