Information card for entry 4065170

Structure parameters

• Formula: C42 H41 F12 Fe2 N5 P2
• Calculated formula: C42 H41 F12 Fe2 N5 P2
• SMILES: [cH]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]7[cH]6[c]82/C=C/c1cc2c3cc(cc[n+]3CC[n+]2cc1)/C=C/[c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]6[cH]7[cH]82.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].CC#N.CC#N.CC#N
• Title of publication: Ferrocenyl Diquat Derivatives: Nonlinear Optical Activity, Multiple Redox States, and Unusual Reactivity
• Authors of publication: Coe, Benjamin J.; Fielden, John; Foxon, Simon P.; Asselberghs, Inge; Clays, Koen; Van Cleuvenbergen, Stijn; Brunschwig, Bruce S.
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 21
• Pages of publication: 5731
• a: 10.011 ± 0.001 Å
• b: 14.438 ± 0.002 Å
• c: 16.104 ± 0.002 Å
• α: 73.48 ± 0.01°
• β: 84.16 ± 0.01°
• γ: 70.41 ± 0.01°
• Cell volume: 2102.3 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1895
• Residual factor for significantly intense reflections: 0.0969
• Weighted residual factors for significantly intense reflections: 0.2305
• Weighted residual factors for all reflections included in the refinement: 0.286
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No