Information card for entry 7223952

Structure parameters

• Formula: C48 H46 B Br2 Cl4 Fe3 N P2
• Calculated formula: C48 H46 B Br2 Cl4 Fe3 N P2
• SMILES: Br[Fe]1(Br)[P]([c]23[cH]4[Fe]56789%102([c]3(C=[N]1C[c]12[Fe]3%11%12%13%14%15%16([c]1([P](c1ccccc1)(c1ccccc1)[BH3])[cH]3[cH]%11[cH]2%12)[cH]1[cH]%13[cH]%14[cH]%15[cH]%161)[cH]6[cH]45)[cH]1[cH]7[cH]8[cH]9[cH]%101)(c1ccccc1)c1ccccc1.C(Cl)Cl.ClCCl
• Title of publication: Synthesis, coordination behavior and structural features of chiral iron(II) PNP diferrocene complexes
• Authors of publication: Zirakzadeh, Afrooz -; Karl, Kirchner; Roller, Alexander; Stöger, Berthold; Carvalho, Maria de Deus; Ferreira, Liliana
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 9.3238 ± 0.0003 Å
• b: 18.863 ± 0.0007 Å
• c: 13.904 ± 0.0005 Å
• α: 90°
• β: 97.689 ± 0.002°
• γ: 90°
• Cell volume: 2423.38 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 8
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0432
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.0767
• Weighted residual factors for all reflections included in the refinement: 0.079
• Goodness-of-fit parameter for all reflections included in the refinement: 0.993
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No