Information card for entry 7015671

Structure parameters

• Formula: C56 H46 Cl6 Fe2 Hg2 I4 N2 P2
• Calculated formula: C56 H46 Cl6 Fe2 Hg2 I4 N2 P2
• SMILES: [c]12([cH]3[cH]4[cH]5[cH]1[Fe]16782345[c]2(c3ncccc3)[cH]1[cH]6[cH]7[cH]82)[P](c1ccccc1)(c1ccccc1)[Hg]1(I)[I][Hg](I)([I]1)[P]([c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[c]2(c3ncccc3)[cH]1[cH]6[cH]7[cH]82)(c1ccccc1)c1ccccc1.C(Cl)(Cl)Cl.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: 9.5405 ± 0.0011 Å
• b: 9.8309 ± 0.0013 Å
• c: 16.591 ± 0.002 Å
• α: 79.405 ± 0.011°
• β: 86.852 ± 0.01°
• γ: 89.624 ± 0.01°
• Cell volume: 1527.3 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0832
• Residual factor for significantly intense reflections: 0.0538
• Weighted residual factors for significantly intense reflections: 0.122
• Weighted residual factors for all reflections included in the refinement: 0.1345
• Goodness-of-fit parameter for all reflections included in the refinement: 0.931
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No