Information card for entry 7050700

Structure parameters

• Chemical name: [(n5-Cp)Fe(n6-C6H5)-NHN==C(Me)-(n5-C5H4)Fe(n5-Cp)]+PF6-
• Formula: C23 H23 F6 Fe2 N2 P
• Calculated formula: C23 H23 F6 Fe2 N2 P
• SMILES: [Fe]123456789([cH]%10[cH]1[cH]2[cH]3[cH]4%10)[c]1([cH]5[cH]6[cH]7[cH]8[cH]91)N/N=C(C)/[c]12[cH]3[Fe]4567891([cH]2[cH]4[cH]35)[cH]1[cH]6[cH]7[cH]8[cH]91.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Homodimetallic iron(II) hydrazones: syntheses, spectroscopic, electrochemical, and theoretical investigations. X-Ray crystal structure of both syn- and anti- rotamers of [(η5-Cp)Fe(η6-C6H5)‒NHNC(Me)‒(η5-C5H4) Fe(η5-Cp)]+PF6−
• Authors of publication: Carolina Manzur; Mauricio Fuentealba; Lorena Millán; Francisco Gajardo; David Carrillo; Jose A. Mata; Sourisak Sinbandhit; Paul Hamon; Jean-René Hamon; Samia Kahlal; Jean-Yves Saillard
• Journal of publication: New J. Chem.
• Year of publication: 2002
• Journal volume: 26
• Journal issue: 2
• Pages of publication: 213 - 221
• a: 14.819 ± 0.002 Å
• b: 16.5 ± 0.004 Å
• c: 19.295 ± 0.003 Å
• α: 90°
• β: 95.679 ± 0.012°
• γ: 90°
• Cell volume: 4694.7 ± 1.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0917
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.1045
• Weighted residual factors for all reflections included in the refinement: 0.1211
• Goodness-of-fit parameter for all reflections included in the refinement: 0.952
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No