Information card for entry 7701131

Structure parameters

• Formula: C21 H16 Fe O
• Calculated formula: C21 H16 Fe O
• 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: 8.707 ± 0.01 Å
• b: 9.473 ± 0.003 Å
• c: 36.37 ± 0.03 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3000 ± 4 ų
• Cell temperature: 121 ± 1 K
• Ambient diffraction temperature: 121 ± 1 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0894
• Residual factor for significantly intense reflections: 0.072
• Weighted residual factors for significantly intense reflections: 0.1836
• Weighted residual factors for all reflections included in the refinement: 0.1957
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No