Information card for entry 2235069

Structure parameters

• Chemical name: Diaquadichloridobis[quinazolin-4(1<i>H</i>)-one-κ<i>N</i>^3^]nickel(II)
• Formula: C16 H16 Cl2 N4 Ni O4
• Calculated formula: C16 H16 Cl2 N4 Ni O4
• SMILES: C1(=O)[N]([Ni](Cl)([N]2=CNc3ccccc3C2=O)(Cl)([OH2])[OH2])=CNc2ccccc12
• Title of publication: Diaquadichloridobis[quinazolin-4(1<i>H</i>)-one-κ<i>N</i>^3^]nickel(II)
• Authors of publication: Shomurotova, Shirin; Turgunov, Kambarali K.; Mukhamedov, Nasir; Tashkhodjaev, Bakhodir
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 6
• Pages of publication: m724
• a: 6.78 ± 0.0005 Å
• b: 18.741 ± 0.002 Å
• c: 6.6106 ± 0.0005 Å
• α: 90°
• β: 93.782 ± 0.008°
• γ: 90°
• Cell volume: 838.14 ± 0.13 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 6
• 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: 0.0936
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for significantly intense reflections: 0.1218
• Weighted residual factors for all reflections included in the refinement: 0.1387
• Goodness-of-fit parameter for all reflections included in the refinement: 0.935
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes