Information card for entry 4076910

Structure parameters

• Formula: C44 H40 B2 F12 Fe N6 O2 P2
• Calculated formula: C44 H40 B2 F12 Fe N6 O2 P2
• SMILES: [P](F)(F)(F)(F)(F)[F-].[B]1(Nc2ccc(cc2)OC)([c]23[cH]4[cH]5[cH]6[cH]2[Fe]27893456[c]3([cH]2[cH]7[cH]8[cH]93)[B]2(Nc3ccc(cc3)OC)[n]3c(cccc3)c3cccc[n]23)[n]2ccccc2c2cccc[n]12.[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: 8.8743 ± 0.0017 Å
• b: 10.6517 ± 0.0014 Å
• c: 12.7524 ± 0.0018 Å
• α: 78.978 ± 0.011°
• β: 70.686 ± 0.013°
• γ: 73.034 ± 0.012°
• Cell volume: 1082.1 ± 0.3 ų
• Cell temperature: 146 ± 2 K
• Ambient diffraction temperature: 146 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0426
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for all reflections: 0.0943
• Weighted residual factors for significantly intense reflections: 0.0914
• Goodness-of-fit parameter for all reflections: 1.543
• Goodness-of-fit parameter for significantly intense reflections: 1.62
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No