Information card for entry 7054931

Structure parameters

• Formula: C16 H9 K N4 O4
• Calculated formula: C16 H9 K N4 O4
• 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: 5.97 ± 0.001 Å
• b: 6.738 ± 0.0012 Å
• c: 34.5 ± 0.006 Å
• α: 90°
• β: 94.68 ± 0.005°
• γ: 90°
• Cell volume: 1383.2 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0474
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.0972
• Weighted residual factors for all reflections included in the refinement: 0.1006
• Goodness-of-fit parameter for all reflections included in the refinement: 1.148
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No