Information card for entry 2229793

Structure parameters

• Chemical name: Aquaglutarato(2,4,6-tri-2-pyridyl-1,3,5-triazine)nickel(II) trihydrate
• Formula: C23 H28 N6 Ni O9
• Calculated formula: C23 H28 N6 Ni O9
• SMILES: [Ni]12([n]3ccccc3c3[n]1c(nc(n3)c1ncccc1)c1[n]2cccc1)(OC(=O)CCCC(=O)[O-])([OH2])[OH2].O.O.O
• Title of publication: Aquaglutarato(2,4,6-tri-2-pyridyl-1,3,5-triazine)nickel(II) trihydrate
• Authors of publication: Jin, Chun-Hua
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 4
• Pages of publication: m393
• a: 9.3437 ± 0.0019 Å
• b: 10.486 ± 0.002 Å
• c: 14.32 ± 0.003 Å
• α: 83.09 ± 0.03°
• β: 87.16 ± 0.03°
• γ: 69.02 ± 0.03°
• Cell volume: 1300.5 ± 0.5 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 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: 0.0491
• Residual factor for significantly intense reflections: 0.0303
• Weighted residual factors for significantly intense reflections: 0.0682
• Weighted residual factors for all reflections included in the refinement: 0.0866
• Goodness-of-fit parameter for all reflections included in the refinement: 1.139
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes