Information card for entry 4076631

Structure parameters

• Formula: C49 H38 Cl6 N2 Ni O4
• Calculated formula: C48 H36 N2 Ni O4
• SMILES: [Ni]123Oc4c(C=[N]2[C@@H]2CCCC[C@H]2[N]3=Cc2cc3ccccc3c(c2O1)c1c(O)ccc2ccccc12)cc1ccccc1c4c1c(O)ccc2ccccc12
• 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: 14.9158 ± 0.0005 Å
• b: 17.2044 ± 0.0008 Å
• c: 18.3523 ± 0.0006 Å
• α: 90°
• β: 97.04 ± 0.003°
• γ: 90°
• Cell volume: 4674 ± 0.3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.11
• Residual factor for significantly intense reflections: 0.0948
• Weighted residual factors for all reflections: 0.2414
• Weighted residual factors for significantly intense reflections: 0.2276
• Goodness-of-fit parameter for all reflections: 1.075
• Goodness-of-fit parameter for significantly intense reflections: 1.123
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No