Information card for entry 2220547

Structure parameters

• Chemical name: Poly[ethylenediaminium [di-μ-aqua-(μ~6~-benzene-1,2,4,5-tetracarboxylato-\ κ^10^O^1^,O^1'^:O^2^,O^2'^:O^2'^:O^4^,O^4'^:O^5^:O^5^,O^5'^)dithallium(I)]]
• Formula: C12 H16 N2 O10 Tl2
• Calculated formula: C12 H16 N2 O10 Tl2
• SMILES: C([NH3+])C[NH3+].O=C(c1cc(c(C(=O)[O-])cc1C(=O)[O-])C(=O)[O-])[O-].O.[Tl+].O.[Tl+]
• Title of publication: Poly[ethylenediaminium [di-μ-aqua-(μ~6~-benzene-1,2,4,5-tetracarboxylato-κ^10^<i>O</i>^1^,<i>O</i>^1'^:<i>O</i>^2^,<i>O</i>^2'^:<i>O</i>^2'^:<i>O</i>^4^,<i>O</i>^4'^:<i>O</i>^5^:<i>O</i>^5^,<i>O</i>^5'^)dithallium(I)]]
• Authors of publication: Rafizadeh, Masoud; Manteghi, Faranak
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 1
• Pages of publication: m17 - m18
• a: 9.925 ± 0.005 Å
• b: 7.073 ± 0.004 Å
• c: 11.325 ± 0.006 Å
• α: 90°
• β: 98.397 ± 0.01°
• γ: 90°
• Cell volume: 786.5 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0387
• Residual factor for significantly intense reflections: 0.0314
• Weighted residual factors for significantly intense reflections: 0.0687
• Weighted residual factors for all reflections included in the refinement: 0.07
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes