Information card for entry 7015673

Structure parameters

• Formula: C58 H52 Br4 Cl4 Fe2 N2 P2 Zn2
• Calculated formula: C58 H52 Br4 Cl4 Fe2 N2 P2 Zn2
• SMILES: [c]123[cH]4[cH]5[cH]6[cH]1[Fe]17893456[c]3([cH]9[cH]8[cH]7[cH]13)Cc1cccc[n]1[Zn]([P]([c]13[cH]4[cH]5[cH]6[cH]1[Fe]17893456[c]3([cH]9[cH]8[cH]7[cH]13)Cc1cccc[n]1[Zn]([P]2(c1ccccc1)c1ccccc1)(Br)Br)(c1ccccc1)c1ccccc1)(Br)Br.C(Cl)Cl.C(Cl)Cl
• Title of publication: The coordination behaviour of ferrocene-based pyridylphosphine ligands towards Zn(II), Cd(II) and Hg(II).
• Authors of publication: Siemeling, Ulrich; Klemann, Thorsten; Bruhn, Clemens; Schulz, Jiří; Štěpnička, Petr
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 17
• Pages of publication: 4722 - 4740
• a: 12.0066 ± 0.0009 Å
• b: 14.5539 ± 0.0007 Å
• c: 18.3142 ± 0.0014 Å
• α: 90°
• β: 108.865 ± 0.006°
• γ: 90°
• Cell volume: 3028.4 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0983
• Residual factor for significantly intense reflections: 0.0663
• Weighted residual factors for significantly intense reflections: 0.161
• Weighted residual factors for all reflections included in the refinement: 0.1777
• Goodness-of-fit parameter for all reflections included in the refinement: 0.94
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No