Information card for entry 4517037

Structure parameters

• Formula: C20 H22 N2 O10
• Calculated formula: C20 H22 N2 O10
• SMILES: [C@H]1([C@H]([C@H]([C@@H]1C(=O)O)C(=O)[O-])C(=O)O)C(=O)[O-].c1cc(cc[nH+]1)/C=C/c1cc[nH+]cc1.O.O
• Title of publication: Co-Crystals and Salts Obtained from Dinitrogen Bases and 1,2,3,4-Cyclobutane Tetracarboxylic Acid and the Use of the Latter As a Template for Solid-State Photocyclization Reactions
• Authors of publication: Braga, Dario; d’Agostino, Simone; Grepioni, Fabrizia
• Journal of publication: Crystal Growth & Design
• Year of publication: 2012
• Journal volume: 12
• Journal issue: 10
• Pages of publication: 4880
• a: 6.0716 ± 0.0006 Å
• b: 9.41 ± 0.001 Å
• c: 10.012 ± 0.001 Å
• α: 64.52 ± 0.01°
• β: 78.8 ± 0.01°
• γ: 80.197 ± 0.009°
• Cell volume: 504.12 ± 0.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1491
• Residual factor for significantly intense reflections: 0.057
• Weighted residual factors for significantly intense reflections: 0.0986
• Weighted residual factors for all reflections included in the refinement: 0.1267
• Goodness-of-fit parameter for all reflections included in the refinement: 0.688
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No