Information card for entry 4076905

Structure parameters

• Formula: C40 H34 B2 F12 Fe2 N4 O P2
• Calculated formula: C40 H34 B2 F12 Fe2 N4 O P2
• SMILES: [Fe]12345678([c]9([cH]4[cH]3[cH]2[cH]19)[B]1(O[B]2([c]34[cH]9[Fe]%10%11%12%13%14%153([cH]9[cH]%10[cH]4%11)[cH]3[cH]%12[cH]%13[cH]%14[cH]%153)[n]3c(cccc3)c3[n]2cccc3)[n]2c(cccc2)c2[n]1cccc2)[cH]1[cH]8[cH]7[cH]6[cH]51.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Electronic Communication in a Series of Novel Multistep Redox Systems
• Authors of publication: Ma, Kuangbiao; Fabrizi de Biani, Fabrizia; Bolte, Michael; Zanello, Piero; Wagner, Matthias
• Journal of publication: Organometallics
• Year of publication: 2002
• Journal volume: 21
• Journal issue: 19
• Pages of publication: 3979
• a: 14.474 ± 0.001 Å
• b: 20.416 ± 0.002 Å
• c: 14.506 ± 0.001 Å
• α: 90°
• β: 109.285 ± 0.007°
• γ: 90°
• Cell volume: 4046 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0546
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.0883
• Weighted residual factors for all reflections included in the refinement: 0.0975
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No