Information card for entry 4342156

Structure parameters

• Formula: C33 H36 B Fe N4 P Zn
• Calculated formula: C33 H36 B Fe N4 P Zn
• SMILES: [Zn]12([P](c3ccccc3)(c3ccccc3)[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)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: 10.1105 ± 0.0008 Å
• b: 12.1986 ± 0.0009 Å
• c: 13.4477 ± 0.001 Å
• α: 85.394 ± 0.0012°
• β: 84.221 ± 0.0012°
• γ: 67.746 ± 0.0011°
• Cell volume: 1525.6 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0245
• Residual factor for significantly intense reflections: 0.0226
• Weighted residual factors for significantly intense reflections: 0.0603
• Weighted residual factors for all reflections included in the refinement: 0.0614
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No