Information card for entry 2018171

Structure parameters

• Chemical name: Tetraaquabis(2,6-diamine-7<i>H</i>-purine-κ<i>N</i>^9^)cobalt(II) benzene-1,2,4,5-tetracarboxylate tetrahydrate
• Formula: C20 H32 Co N12 O16
• Calculated formula: C20 H32 Co N12 O16
• SMILES: c1(cc(C(=O)[O-])c(cc1C(=O)[O-])C(=O)[O-])C(=O)[O-].c1[n](c2c(c(nc([nH+]2)N)N)[nH]1)[Co]([OH2])([OH2])([n]1c[nH]c2c(nc([nH+]c12)N)N)([OH2])[OH2].O.O.O.O
• Title of publication: Tetraaquabis(2,6-diamine-7<i>H</i>-purine-κ<i>N</i>^9^)cobalt(II) benzene-1,2,4,5-tetracarboxylate tetrahydrate
• Authors of publication: Atria, Ana María; Garland, Maria Teresa; Baggio, Ricardo
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 8
• Pages of publication: m275 - m278
• a: 7.573 ± 0.0003 Å
• b: 11.9386 ± 0.0004 Å
• c: 15.6694 ± 0.0006 Å
• α: 91.026 ± 0.001°
• β: 94.732 ± 0.001°
• γ: 92.794 ± 0.001°
• Cell volume: 1409.84 ± 0.09 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: 0.0386
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for significantly intense reflections: 0.0906
• Weighted residual factors for all reflections included in the refinement: 0.0953
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes