Information card for entry 4307959

Structure parameters

• Chemical name: adeninium diaquabis(oxalato)zincate(II)
• Formula: C14 H20 N10 O12 Zn
• Calculated formula: C14 H20 N10 O12 Zn
• SMILES: c1nc(c2c([nH]1)nc[nH+]2)N.C1(=O)C(=O)O[Zn]2(O1)([OH2])(OC(=O)C(=O)O2)[OH2].O.c1nc(c2c([nH]1)nc[nH+]2)N.O
• Title of publication: Molecular Recognition of Adeninium Cations on Anionic Metal-Oxalato Frameworks: An Experimental and Theoretical Analysis
• Authors of publication: Juan P. García-Terán; Oscar Castillo; Antonio Luque; Urko García-Couceiro; Garikoitz Beobide; Pascual Román
• Journal of publication: Inorganic Chemistry
• Year of publication: 2007
• Journal volume: 46
• Pages of publication: 3593 - 3602
• a: 24.653 ± 0.004 Å
• b: 7.626 ± 0.001 Å
• c: 12.782 ± 0.003 Å
• α: 90°
• β: 115.44 ± 0.02°
• γ: 90°
• Cell volume: 2170.1 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1133
• Residual factor for significantly intense reflections: 0.0747
• Weighted residual factors for significantly intense reflections: 0.1869
• Weighted residual factors for all reflections included in the refinement: 0.1971
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No