Information card for entry 7223954

Structure parameters

• Common name: (SFc,SFc)-11a
• Formula: C46 H39 Fe2 N P2
• Calculated formula: C46 H39 Fe2 N P2
• SMILES: [Fe]12345678([c]9(C/N=C/[c]%10%11[Fe]%12%13%14%15%16%17%18([c]%10([cH]%12[cH]%13[cH]%11%14)P(c%10ccccc%10)c%10ccccc%10)[cH]%10[cH]%15[cH]%16[cH]%17[cH]%18%10)[c]1([cH]2[cH]3[cH]49)P(c1ccccc1)c1ccccc1)[cH]1[cH]5[cH]6[cH]7[cH]81
• 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: 7.9187 ± 0.0011 Å
• b: 16.357 ± 0.002 Å
• c: 28.737 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3722.2 ± 0.9 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1312
• Residual factor for significantly intense reflections: 0.0673
• Weighted residual factors for significantly intense reflections: 0.1082
• Weighted residual factors for all reflections included in the refinement: 0.1326
• Goodness-of-fit parameter for all reflections included in the refinement: 0.987
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No