Information card for entry 7011350

Structure parameters

• Formula: C40 H34 B2 F12 Fe N8 P2
• Calculated formula: C40 H34 B2 F12 Fe N8 P2
• SMILES: [c]12([cH]3[cH]4[cH]5[cH]1[Fe]16782345[c]2([cH]1[cH]6[cH]7[cH]82)[B]1(C)[n]2c(cccc2)c2[n]1cc(nc2)c1ncccc1)[B]1(C)[n]2c(cccc2)c2[n]1cc(nc2)c1ncccc1.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Reactions of ferrocenylboranes with 2,5-bis(pyridyl)pyrazine and quaterpyridine: charge-transfer complexes and redox-active macrocycles
• Authors of publication: Li Ding; Kuangbiao Ma; Gerd Dürner; Michael Bolte; Fabrizia Fabrizi de Biani; Piero Zanello; Matthias Wagner
• Journal of publication: J. Chem. Soc., Dalton Trans.
• Year of publication: 2002
• Journal issue: 8
• Pages of publication: 1566 - 1573
• a: 12.973 ± 0.005 Å
• b: 14.478 ± 0.005 Å
• c: 15.575 ± 0.005 Å
• α: 109.47 ± 0.005°
• β: 94.12 ± 0.005°
• γ: 113.171 ± 0.005°
• Cell volume: 2465.1 ± 1.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1582
• Residual factor for significantly intense reflections: 0.0841
• Weighted residual factors for significantly intense reflections: 0.217
• Weighted residual factors for all reflections included in the refinement: 0.2589
• Goodness-of-fit parameter for all reflections included in the refinement: 0.864
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No