Information card for entry 2016088

Structure parameters

• Chemical name: <i>rctt</i>-3,3'-(3,4-dicarboxycyclobutane-1,2-diyl)dipyridinium dichloride
• Formula: C16 H16 Cl2 N2 O4
• Calculated formula: C16 H16 Cl2 N2 O4
• SMILES: [Cl-].[Cl-].OC(=O)[C@H]1[C@H]([C@@H]([C@@H]1c1c[nH+]ccc1)c1c[nH+]ccc1)C(=O)O
• Title of publication: Hydrogen-bonded networks in <i>trans</i>-3-(3-pyridyl)acrylic acid and <i>rctt</i>-3,3'-(3,4-dicarboxycyclobutane-1,2-diyl)dipyridinium dichloride
• Authors of publication: Alexander Briceño; Reinaldo Atencio; Raquel Gil; Alejandra Nobrega
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 8
• Pages of publication: o441 - o444
• a: 7.3938 ± 0.0013 Å
• b: 14.829 ± 0.003 Å
• c: 15.25 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1672.1 ± 0.6 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0503
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.0882
• Weighted residual factors for all reflections included in the refinement: 0.1031
• Goodness-of-fit parameter for all reflections included in the refinement: 1.149
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes