Information card for entry 4065172

Structure parameters

• Formula: C38 H34 F9 Fe2 N2 O3 P S
• Calculated formula: C38 H34 F9 Fe2 N2 O3 P S
• 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: 22.2573 ± 0.0018 Å
• b: 9.4309 ± 0.0007 Å
• c: 18.2553 ± 0.0014 Å
• α: 90°
• β: 112.69 ± 0.002°
• γ: 90°
• Cell volume: 3535.3 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0593
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.0889
• Weighted residual factors for all reflections included in the refinement: 0.098
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.7749 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No