Information card for entry 2311974

Structure parameters

• Chemical name: Diaquabis(2,6-diamino-7<i>H</i>-purin-1-ium-κ<i>N</i>^9^)bis(4,4'-oxydibenzoato-κ<i>O</i>)cobalt(II) dihydrate
• Formula: C38 H38 Co N12 O14
• Calculated formula: C38 H38 Co N12 O14
• SMILES: c1[n](c2c([nH]1)nc([nH]c2N)N)[Co](OC(=O)c1ccc(cc1)Oc1ccc(cc1)C(=O)[O-])([OH2])([OH2])(OC(=O)c1ccc(Oc2ccc(cc2)C(=O)[O-])cc1)[n]1c[nH]c2c1c(N)[nH]c(n2)N.O.O
• Title of publication: Synthesis, crystal structure and magnetic properties of diaquabis(2,6-diamino-7H-purin-1-ium-κN⁹)bis(4,4'-oxydibenzoato-κO)cobalt(II) dihydrate.
• Authors of publication: Atria, Ana María; Parada, José; Moreno, Yanko; Suárez, Sebastián; Baggio, Ricardo; Peña, Octavio
• Journal of publication: Acta crystallographica. Section C, Structural chemistry
• Year of publication: 2018
• Journal volume: 74
• Journal issue: Pt 1
• Pages of publication: 37 - 44
• a: 7.356 ± 0.0009 Å
• b: 11.589 ± 0.0015 Å
• c: 12.0655 ± 0.0015 Å
• α: 73.757 ± 0.002°
• β: 88.232 ± 0.002°
• γ: 83.876 ± 0.002°
• Cell volume: 981.9 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0373
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.0844
• Weighted residual factors for all reflections included in the refinement: 0.0869
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No