Information card for entry 7110364

Structure parameters

• Common name: ferrocene cyclam x Ni(II)triflate complex
• Chemical name: 1,8-(1,1'-ferrocenedimethyldiyl),4,11-tetraaza-cyclotetradecane- Nickel(II)triflate complex'
• Formula: C13.5 H20 F3 Fe0.5 N2 Ni0.5 O3.5 S
• Calculated formula: C13.5 H20 F3 Fe0.5 N2 Ni0.5 O3.5 S
• Title of publication: Synthesis of a ferrocene bridged cyclam: a new redox-active macrocycle and the structure of a nickel(II) complex with strongly coupled metal centers
• Authors of publication: Plenio, Herbert; Aberle, Clemens
• Journal of publication: Chemical Communications
• Year of publication: 1998
• Journal issue: 24
• Pages of publication: 2697
• a: 10.5735 ± 0.0015 Å
• b: 10.5735 ± 0.0015 Å
• c: 30.251 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3382 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 8
• Space group number: 96
• Hermann-Mauguin space group symbol: P 43 21 2
• Hall space group symbol: P 4nw 2abw
• Residual factor for all reflections: 0.1175
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.1101
• Weighted residual factors for all reflections included in the refinement: 0.1323
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No