Information card for entry 7047009

Structure parameters

• Formula: C41 H36 Br Cu Fe2 Ti
• Calculated formula: C41 H36 Br Cu Fe2 Ti
• Title of publication: Oxidatively stable ferrocenyl-π-bridge-titanocene D-π-A complexes: an electrochemical and spectroscopic investigation of the mixed-valent states.
• Authors of publication: Pienkos, Jared A.; Webster, Alexander B.; Piechota, Eric J.; Agakidou, A. Danai; McMillen, Colin D.; Pritchett, David Y.; Meyer, Gerald J.; Wagenknecht, Paul S.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2018
• Journal volume: 47
• Journal issue: 32
• Pages of publication: 10953 - 10964
• a: 7.6947 ± 0.0006 Å
• b: 18.5105 ± 0.0011 Å
• c: 23.9218 ± 0.0017 Å
• α: 90°
• β: 98.907 ± 0.003°
• γ: 90°
• Cell volume: 3366.2 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0421
• Residual factor for significantly intense reflections: 0.0311
• Weighted residual factors for significantly intense reflections: 0.067
• Weighted residual factors for all reflections included in the refinement: 0.0712
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No