Information card for entry 2226821

Structure parameters

• Chemical name: Tris(ethylenediamine)nickel(II) 1<i>H</i>-pyrazole-3,5-dicarboxylate 1.67-hydrate
• Formula: C11 H29.33 N8 Ni O5.67
• Calculated formula: C11 H29.3333 N8 Ni O5.66667
• SMILES: C1C[NH2][Ni]23([NH2]1)([NH2]CC[NH2]2)[NH2]CC[NH2]3.C(=O)(c1cc(C(=O)[O-])[nH]n1)[O-].O.O
• Title of publication: Tris(ethylenediamine)nickel(II) 1<i>H</i>-pyrazole-3,5-dicarboxylate 1.67-hydrate
• Authors of publication: Demirtaş, Güneş; Dege, Necmi; Yeşilel, Okan Zafer; Erer, Hakan; Büyükgüngör, Orhan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 8
• Pages of publication: m925 - m926
• a: 12.8145 ± 0.0007 Å
• b: 12.9218 ± 0.0007 Å
• c: 18.6311 ± 0.0013 Å
• α: 72.008 ± 0.005°
• β: 75.446 ± 0.005°
• γ: 73.48 ± 0.004°
• Cell volume: 2767.5 ± 0.3 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.119
• Residual factor for significantly intense reflections: 0.0581
• Weighted residual factors for significantly intense reflections: 0.1276
• Weighted residual factors for all reflections included in the refinement: 0.1464
• Goodness-of-fit parameter for all reflections included in the refinement: 0.912
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes