Information card for entry 4342153

Structure parameters

• Formula: C39 H41 B Cl Fe N4 Ni P
• Calculated formula: C39 H41 B Cl Fe N4 Ni P
• SMILES: [Ni]12(Cl)[P]([c]34[Fe]56789%10%11([cH]3[cH]5[cH]6[cH]47)[c]3([cH]8[cH]9[cH]%10[cH]%113)[BH](n3[n]1c(cc3C)C)n1[n]2c(cc1C)C)(c1ccccc1)c1ccccc1.c1(ccccc1)C
• Title of publication: Synthesis and Characterization of Ferrocene-Chelating Heteroscorpionate Complexes of Nickel(II) and Zinc(II).
• Authors of publication: Abubekerov, Mark; Diaconescu, Paula L.
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 4
• Pages of publication: 1778 - 1784
• a: 11.0448 ± 0.001 Å
• b: 20.4296 ± 0.0019 Å
• c: 15.769 ± 0.0015 Å
• α: 90°
• β: 100.691 ± 0.0011°
• γ: 90°
• Cell volume: 3496.4 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0302
• Residual factor for significantly intense reflections: 0.0257
• Weighted residual factors for significantly intense reflections: 0.0655
• Weighted residual factors for all reflections included in the refinement: 0.0674
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No