Information card for entry 7051194

Structure parameters

• Formula: C50 H40 Cl6 Fe2 N2 Ni O4 P2 S2
• Calculated formula: C50 H40 Cl6 Fe2 N2 Ni O4 P2 S2
• SMILES: [P]([Ni](N=C=S)(N=C=S)[P]([c]12[cH]3[Fe]4567891([cH]2[cH]4[cH]35)[c]1([cH]6[cH]7[cH]8[cH]91)C(=O)O)(c1ccccc1)c1ccccc1)(c1ccccc1)([c]12[cH]3[Fe]4567891([cH]2[cH]4[cH]35)[c]1([cH]6[cH]7[cH]8[cH]91)C(=O)O)c1ccccc1.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
• Title of publication: Preparation and solid-state characterization of nickel(II) complexes with 1'-(diphenylphosphino)ferrocenecarboxylic acid
• Authors of publication: Pinkas, Jiří; Bastl, Zdeněk; Šlouf, Miroslav; Podlaha, Jaroslav; Štěpnička, Petr
• Journal of publication: New Journal of Chemistry
• Year of publication: 2001
• Journal volume: 25
• Journal issue: 9
• Pages of publication: 1215
• a: 10.724 ± 0.001 Å
• b: 11.0215 ± 0.0006 Å
• c: 12.758 ± 0.001 Å
• α: 73.832 ± 0.005°
• β: 73.892 ± 0.004°
• γ: 71.608 ± 0.004°
• Cell volume: 1344.24 ± 0.18 ų
• Cell temperature: 296 ± 1 K
• Ambient diffraction temperature: 296 ± 1 K
• Number of distinct elements: 9
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1196
• Residual factor for significantly intense reflections: 0.0679
• Weighted residual factors for significantly intense reflections: 0.1645
• Weighted residual factors for all reflections included in the refinement: 0.192
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No