Information card for entry 2225101

Structure parameters

• Chemical name: aqua(dihydrogen ethylenediaminetetraacetato- κ^5^<i>O</i>,<i>O</i>',<i>N</i>,<i>N</i>',<i>O</i>'')nickel(II)
• Formula: C10 H16 N2 Ni O9
• Calculated formula: C10 H16 N2 Ni O9
• SMILES: [Ni]1234([N](CC(=O)O2)(CC[N]1(CC(=O)O3)CC(O)=[O]4)CC(=O)O)[OH2]
• Title of publication: Redetermination of aqua(dihydrogen ethylenediaminetetraacetato-κ^5^<i>O</i>,<i>O</i>',<i>N</i>,<i>N</i>',<i>O</i>'')nickel(II)
• Authors of publication: Kočanová, Ivana; Kuchár, Juraj; Dankovičová, Vladimíra; Černák, Juraj
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 2
• Pages of publication: m196 - m197
• a: 11.6786 ± 0.0002 Å
• b: 6.9358 ± 0.0001 Å
• c: 16.6343 ± 0.0002 Å
• α: 90°
• β: 91.14 ± 0.001°
• γ: 90°
• Cell volume: 1347.12 ± 0.03 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0252
• Residual factor for significantly intense reflections: 0.0204
• Weighted residual factors for significantly intense reflections: 0.0539
• Weighted residual factors for all reflections included in the refinement: 0.0547
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes