Information card for entry 7701130

Structure parameters

• Formula: C20 H16 Fe
• Calculated formula: C20 H16 Fe
• Title of publication: Ferrocenyl naphthalenes: substituent- and substitution pattern-depending charge transfer studies.
• Authors of publication: Preuß, Andrea; Korb, Marcus; Miesel, Dominique; Rüffer, Tobias; Hildebrandt, Alexander; Lang, Heinrich
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2019
• Journal volume: 48
• Journal issue: 38
• Pages of publication: 14418 - 14432
• a: 20.2076 ± 0.0013 Å
• b: 6.015 ± 0.0004 Å
• c: 22.725 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2762.2 ± 0.4 ų
• Cell temperature: 114.7 ± 0.7 K
• Ambient diffraction temperature: 114.7 ± 0.7 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0618
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.0784
• Weighted residual factors for all reflections included in the refinement: 0.0848
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No