Information card for entry 7015664

Structure parameters

• Formula: C27 H22 Br2 Fe N P Zn
• Calculated formula: C27 H22 Br2 Fe N P Zn
• SMILES: [c]123[cH]4[cH]5[cH]6[cH]1[Fe]17893456[c]3([cH]1[cH]7[cH]8[cH]93)[P](c1ccccc1)(c1ccccc1)[Zn]([n]1c2cccc1)(Br)Br
• 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: 14.6245 ± 0.0006 Å
• b: 9.2633 ± 0.0004 Å
• c: 19.3704 ± 0.0007 Å
• α: 90°
• β: 102.744 ± 0.003°
• γ: 90°
• Cell volume: 2559.49 ± 0.18 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0198
• Residual factor for significantly intense reflections: 0.0184
• Weighted residual factors for significantly intense reflections: 0.0457
• Weighted residual factors for all reflections included in the refinement: 0.0461
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No