Information card for entry 7015678

Structure parameters

• Formula: C57 H49 Br2 Cl3 Fe2 Hg N2 P2
• Calculated formula: C57 H49 Br2 Cl3 Fe2 Hg N2 P2
• SMILES: [c]12([cH]3[cH]4[cH]5[cH]1[Fe]16782345[c]2([cH]1[cH]6[cH]7[cH]82)Cc1ncccc1)[P](c1ccccc1)(c1ccccc1)[Hg]([P]([c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[c]2([cH]8[cH]7[cH]6[cH]12)Cc1ccccn1)(c1ccccc1)c1ccccc1)(Br)Br.C(Cl)(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: 13.7805 ± 0.0006 Å
• b: 40.4138 ± 0.0016 Å
• c: 19.15 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 10665.1 ± 0.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 8
• Space group number: 45
• Hermann-Mauguin space group symbol: I b a 2
• Hall space group symbol: I 2 -2c
• Residual factor for all reflections: 0.043
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.0963
• Weighted residual factors for all reflections included in the refinement: 0.101
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No