Information card for entry 7054930

Structure parameters

• Formula: C20 H22 N4 O6 S2
• Calculated formula: C20 H22 N4 O6 S2
• SMILES: C(=O)(O)c1ccc(cc1)c1nnc(c2ccc(C(=O)O)cc2)nn1.CS(C)=O.S(=O)(C)C
• Title of publication: Towards a potential 4,4′-(1,2,4,5-tetrazine-3,6-diyl) dibenzoic spacer to construct metal–organic frameworks
• Authors of publication: Calahorro, Antonio J.; Fernández, Belén; García-Gallarín, Celeste; Melguizo, Manuel; Fairen-Jimenez, David; Zaragoza, Guillermo; Salinas-Castillo, Alfonso; Gómez-Ruiz, Santiago; Rodríguez-Diéguez, Antonio
• Journal of publication: New J. Chem.
• Year of publication: 2015
• Journal volume: 39
• Journal issue: 8
• Pages of publication: 6453
• a: 7.315 ± 0.004 Å
• b: 7.088 ± 0.004 Å
• c: 20.776 ± 0.013 Å
• α: 90°
• β: 90.069 ± 0.018°
• γ: 90°
• Cell volume: 1077.2 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0866
• Residual factor for significantly intense reflections: 0.0602
• Weighted residual factors for significantly intense reflections: 0.1379
• Weighted residual factors for all reflections included in the refinement: 0.1532
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No