Information card for entry 7101225

Structure parameters

• Chemical name: pentaferrocenylbenzene
• Formula: C56 H46 Fe5
• Calculated formula: C56 H46 Fe5
• SMILES: [Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)c1c(c(c(c(c1)[c]12[cH]3[Fe]49%10%11%12%131([cH]2[cH]4[cH]39)[cH]1[cH]%10[cH]%11[cH]%12[cH]%131)[c]12[Fe]349%10%11%12%13([cH]1[cH]3[cH]4[cH]29)[cH]1[cH]%10[cH]%11[cH]%12[cH]%131)[c]12[Fe]349%10%11%12%13([cH]1[cH]3[cH]4[cH]29)[cH]1[cH]%10[cH]%11[cH]%12[cH]%131)[c]12[cH]3[Fe]49%10%11%12%131([cH]3[cH]4[cH]29)[cH]1[cH]%13[cH]%12[cH]%11[cH]%101)[cH]1[cH]8[cH]7[cH]6[cH]51
• Title of publication: Hexaferrocenylbenzene
• Authors of publication: Peter Vollhardt; Andrew D. Bond; Philip W. Leonard; Ulrich J. Lorenz; Tatiana V. Timofeeva; Glenn D. Whitener; Andrey A. Yakovenko; Yong Yu
• Journal of publication: Chemical Communications
• Year of publication: 2006
• Journal issue: 24
• a: 11.9387 ± 0.0007 Å
• b: 12.4181 ± 0.0007 Å
• c: 15.7154 ± 0.0009 Å
• α: 99.808 ± 0.001°
• β: 100.205 ± 0.001°
• γ: 115.062 ± 0.001°
• Cell volume: 1996.9 ± 0.2 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0617
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for significantly intense reflections: 0.1255
• Weighted residual factors for all reflections included in the refinement: 0.1329
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No