Information card for entry 4076909

Structure parameters

• Formula: C45 H47 B2 F12 Fe N7 O2 P2
• Calculated formula: C45 H47 B2 F12 Fe N7 O2 P2
• SMILES: [Fe]123456789[c]%10([B]%11(N([B]%12([c]%135[cH]6[cH]7[cH]8[cH]9%13)[n]5c(cccc5)c5[n]%12cccc5)c5ccc(OC)cc5)[n]5c(cccc5)c5[n]%11cccc5)[cH]1[cH]2[cH]3[cH]4%10.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].CCOCC.N#CC.N#CC
• 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: 10.625 ± 0.002 Å
• b: 13.657 ± 0.003 Å
• c: 18.456 ± 0.004 Å
• α: 70.39 ± 0.01°
• β: 81.34 ± 0.02°
• γ: 69.83 ± 0.01°
• Cell volume: 2366.2 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.245
• Residual factor for significantly intense reflections: 0.0849
• Weighted residual factors for significantly intense reflections: 0.1746
• Weighted residual factors for all reflections included in the refinement: 0.2614
• Goodness-of-fit parameter for all reflections included in the refinement: 0.711
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No