Information card for entry 4333622

Structure parameters

• Formula: C20 H22 N4 O6 S2
• Calculated formula: C20 H22 N4 O6 S2
• SMILES: C(=O)(c1cc(ccc1)c1nnc(c2cc(C(=O)O)ccc2)nn1)O.S(=O)(C)C.S(=O)(C)C
• Title of publication: First Examples of Metal-Organic Frameworks with the Novel 3,3'-(1,2,4,5-Tetrazine-3,6-diyl)dibenzoic Spacer. Luminescence and Adsorption Properties
• Authors of publication: Antonio J. Calahorro; Antonio Peñas-Sanjuan; Manuel Melguizo; David Fairen-Jiménez; Guillermo Zaragoza; Belén Fernández; Alfonso Salinas-Castillo; Antonio Rodríguez-Diéguez
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 546 - 548
• a: 6.3054 ± 0.0006 Å
• b: 8.0715 ± 0.0009 Å
• c: 11.4005 ± 0.0013 Å
• α: 73.397 ± 0.007°
• β: 82.195 ± 0.007°
• γ: 85.851 ± 0.007°
• Cell volume: 550.53 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0796
• Residual factor for significantly intense reflections: 0.0598
• Weighted residual factors for significantly intense reflections: 0.1468
• Weighted residual factors for all reflections included in the refinement: 0.1644
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No