Information card for entry 7025659

Structure parameters

• Common name: di(2-aminopyrazine)-tetraaqua iron(ii) hexaaqua iron(ii) disulfate dihydrate
• Chemical name: di(2-aminopyrazine)-tetraaqua iron(II) hexaaqua iron(II) disulfate dihydrate
• Formula: C8 H34 Fe2 N6 O20 S2
• Calculated formula: C8 H34 Fe2 N6 O20 S2
• SMILES: c1[n](ccnc1N)[Fe]([OH2])([OH2])([n]1cc(ncc1)N)([OH2])[OH2].[OH2][Fe]([OH2])([OH2])([OH2])([OH2])[OH2].O=S(=O)([O-])[O-].O.[O-]S(=O)(=O)[O-].O
• Title of publication: Water-induced reversible structural phase transformation with chromotropism in metal supramolecular frameworks containing aminopyrazine and sulfate anions.
• Authors of publication: Boonmak, Jaursup; Nakano, Motohiro; Chaichit, Narongsak; Pakawatchai, Chaveng; Youngme, Sujittra
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 35
• Pages of publication: 8161 - 8167
• a: 6.5726 ± 0.0004 Å
• b: 8.3984 ± 0.0005 Å
• c: 13.2221 ± 0.0008 Å
• α: 75.623 ± 0.001°
• β: 78.338 ± 0.001°
• γ: 78.786 ± 0.001°
• Cell volume: 684.35 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0286
• Residual factor for significantly intense reflections: 0.0254
• Weighted residual factors for significantly intense reflections: 0.0676
• Weighted residual factors for all reflections included in the refinement: 0.0731
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No