Information card for entry 4000100

Structure parameters

• Common name: Bis(dibenzoylmethanato)bis(2-methylpyridine)ni
• Chemical name: Bis(1,3-diphenyl-1,3-propanediono)bis(2-methylpyridine)nickel(II), clathrate wi
• Formula: C48 H41 Cl N2 Ni O4
• Calculated formula: C48 H41 Cl N2 Ni O4
• SMILES: Clc1ccccc1.Cc1cccc[n]1[Ni]12(OC(=CC(=[O]2)c2ccccc2)c2ccccc2)(OC(=CC(=[O]1)c1ccccc1)c1ccccc1)[n]1ccccc1C
• Journal of publication: Chemistry of Materials
• Year of publication: 2001
• a: 8.234 ± 0.001 Å
• b: 9.595 ± 0.002 Å
• c: 13.214 ± 0.002 Å
• α: 79.51 ± 0.01°
• β: 77 ± 0.01°
• γ: 82.23 ± 0.01°
• Cell volume: 995.4 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0469
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.1021
• Weighted residual factors for all reflections included in the refinement: 0.1055
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No