Information card for entry 4076630

Structure parameters

• Formula: C16 H14 N2 Ni O2
• Calculated formula: C16 H14 N2 Ni O2
• SMILES: [Ni]123[N](=Cc4c(cccc4)O2)CC[N]1=Cc1ccccc1O3
• Title of publication: Late-Transition-Metal Complexes of BINOL-Derived Salens: Synthesis, Structure, and Reactivity
• Authors of publication: DiMauro, Erin F.; Kozlowski, Marisa C.
• Journal of publication: Organometallics
• Year of publication: 2002
• Journal volume: 21
• Journal issue: 7
• Pages of publication: 1454
• a: 7.429 ± 0.0001 Å
• b: 13.7402 ± 0.0002 Å
• c: 26.0687 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2660.99 ± 0.07 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.072
• Residual factor for significantly intense reflections: 0.0629
• Weighted residual factors for all reflections: 0.1253
• Weighted residual factors for significantly intense reflections: 0.1198
• Goodness-of-fit parameter for all reflections: 1.304
• Goodness-of-fit parameter for significantly intense reflections: 1.305
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No