Information card for entry 2013073

Structure parameters

• Chemical name: trans-Bisaquabis(isoquinoline-1-carboxylato-N,O)nickel(II) dihydrate
• Formula: C20 H20 N2 Ni O8
• Calculated formula: C20 H20 N2 Ni O8
• SMILES: c12c3ccccc3cc[n]1[Ni]1([OH2])([OH2])(OC2=O)[n]2c(c3ccccc3cc2)C(=O)O1.O.O
• Title of publication: Cobalt(II) and nickel(II) complexes of isoquinoline-1-carboxylate
• Authors of publication: Okabe, Nobuo; Muranishi, Yasunori
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 12
• Pages of publication: m578 - m580
• a: 12.171 ± 0.002 Å
• b: 5.351 ± 0.004 Å
• c: 15.107 ± 0.002 Å
• α: 90°
• β: 97.91 ± 0.01°
• γ: 90°
• Cell volume: 974.5 ± 0.8 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: 0.04
• Weighted residual factors for all reflections included in the refinement: 0.143
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes