Information card for entry 2204896

Structure parameters

• Chemical name: [5,6:14,15-Dibenzo-1,4,8,12-tetraazacyclopentadeca-7,13-diene- 2,3-dione(2-)]nickel(II) monohydrate
• Formula: C19 H18 N4 Ni O3
• Calculated formula: C19 H18 N4 Ni O3
• SMILES: [Ni]123N4C(=O)C(=O)N3c3c(C=[N]2CCC[N]1=Cc1c4cccc1)cccc3.O
• Title of publication: [5,6:14,15-Dibenzo-1,4,8,12-tetraazacyclopentadeca-7,13-diene-2,3-dione(2‒)]nickel(II) monohydrate
• Authors of publication: Xiu-Li Wang; Ya-Qiu Sun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 1
• Pages of publication: m171 - m173
• a: 8.335 ± 0.003 Å
• b: 10.034 ± 0.003 Å
• c: 20.017 ± 0.006 Å
• α: 90°
• β: 91.81 ± 0.006°
• γ: 90°
• Cell volume: 1673.3 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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 all reflections: 0.0436
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for significantly intense reflections: 0.0649
• Weighted residual factors for all reflections included in the refinement: 0.0697
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes