Information card for entry 4509240

Structure parameters

• Formula: C16 H14 N2 Ni O2
• Calculated formula: C16 H14 N2 Ni O2
• SMILES: [Ni]123Oc4ccccc4C=[N]2CC[N]3=Cc2c(cccc2)O1
• 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: 13.6845 ± 0.0001 Å
• b: 7.3769 ± 0.0001 Å
• c: 25.9675 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2621.4 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P c a b
• Hall space group symbol: -P 2bc 2ac
• Residual factor for all reflections: 0.0201
• Residual factor for significantly intense reflections: 0.0186
• Weighted residual factors for significantly intense reflections: 0.0522
• Weighted residual factors for all reflections included in the refinement: 0.0532
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No