Information card for entry 4000119

Structure parameters

• Common name: Bis(dibenzoylmethanato)bis- (4-phenylpyridine)nickel(II), clathrate with benzene 1:1
• Chemical name: Bis(1,3-diphenyl-1,3-propanediono)bis(4-phenylpyridine)nickel(II), clathrate with benzene 1:1
• Formula: C58 H46 N2 Ni O4
• Calculated formula: C58 H46 N2 Ni O4
• SMILES: c1ccccc1.c1ccc(cc1)C1=CC(=[O][Ni]2(O1)(OC(=CC(=[O]2)c1ccccc1)c1ccccc1)([n]1ccc(cc1)c1ccccc1)[n]1ccc(cc1)c1ccccc1)c1ccccc1
• Journal of publication: Chemistry of Materials
• Year of publication: 2002
• a: 11.278 ± 0.002 Å
• b: 13.63 ± 0.002 Å
• c: 16.378 ± 0.002 Å
• α: 80.81 ± 0.01°
• β: 70.94 ± 0.01°
• γ: 74.38 ± 0.01°
• Cell volume: 2284.6 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0744
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.101
• Weighted residual factors for all reflections included in the refinement: 0.1082
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No