Information card for entry 7712983

Structure parameters

• Formula: C40 H32 N2 Ni O2
• Calculated formula: C40 H32 N2 Ni O2
• SMILES: [Ni]123[O]=C(c4n2c(C(=C(c2ccc(C(=[O]1)c1ccc(cc1)C)n32)c1ccc(cc1)C)c1ccc(cc1)C)cc4)c1ccc(cc1)C
• Title of publication: Pd(II), Ni(II), and Cu(II) complexes of α,α'-ditolylmethanone dipyrroethene.
• Authors of publication: Pushpanandan, Poornenth; Behera, Kanhu Charan; Ravikanth, Mangalampalli
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2023
• a: 9.83 ± 0.0005 Å
• b: 11.2853 ± 0.0006 Å
• c: 14.8021 ± 0.0006 Å
• α: 96.813 ± 0.004°
• β: 106.561 ± 0.004°
• γ: 96.781 ± 0.004°
• Cell volume: 1542.8 ± 0.14 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0794
• Residual factor for significantly intense reflections: 0.0583
• Weighted residual factors for significantly intense reflections: 0.1468
• Weighted residual factors for all reflections included in the refinement: 0.1659
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No