Information card for entry 4509241

Structure parameters

• Formula: C17 H15 Cl3 N2 Ni O2
• Calculated formula: C17 H15 Cl3 N2 Ni O2
• SMILES: [Ni]123Oc4ccccc4C=[N]2CC[N]3=Cc2c(cccc2)O1.ClC(Cl)Cl
• Title of publication: Ni(salen): a System That Forms Many Solvates with Interacting Ni Atoms
• Authors of publication: Siegler, Maxime A.; Lutz, Martin
• Journal of publication: Crystal Growth & Design
• Year of publication: 2009
• Journal volume: 9
• Journal issue: 2
• Pages of publication: 1194
• a: 13.86287 ± 0.00018 Å
• b: 6.9488 ± 0.0004 Å
• c: 18.0933 ± 0.0009 Å
• α: 90°
• β: 90.108 ± 0.002°
• γ: 90°
• Cell volume: 1742.93 ± 0.13 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 6
• 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: 0.0563
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.072
• Weighted residual factors for all reflections included in the refinement: 0.0779
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No