Information card for entry 2202499

Structure parameters

• Chemical name: trans-Diaquabis(isoquinoline-1-carboxylato-κ^2^N,O)iron(II) dihydrate
• Formula: C20 H20 Fe N2 O8
• Calculated formula: C20 H20 Fe N2 O8
• SMILES: c12c3ccccc3cc[n]1[Fe]1(OC2=O)([OH2])([n]2c(c3ccccc3cc2)C(=O)O1)[OH2].O.O
• Title of publication: <i>trans</i>-Diaquabis(isoquinoline-1-carboxylato-κ^2^<i>N,O</i>)iron(II) dihydrate
• Authors of publication: Muranishi, Yasunori; Okabe, Nobuo
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 10
• Pages of publication: m883 - m885
• a: 12.377 ± 0.003 Å
• b: 5.293 ± 0.003 Å
• c: 15.23 ± 0.002 Å
• α: 90°
• β: 98.02 ± 0.01°
• γ: 90°
• Cell volume: 988 ± 0.6 ų
• Cell temperature: 296.2 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 significantly intense reflections: 0.0382
• Weighted residual factors for all reflections included in the refinement: 0.1114
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes