Information card for entry 7026818

Structure parameters

• Formula: C73 H60 F12 Fe N6 O5 P2
• Calculated formula: C73 H60 F12 Fe N6 O5 P2
• Title of publication: Towards catenanes using π-stacking interactions and their influence on the spin-state of a bis(2,2':6',2"terpyridine)iron(II) domain.
• Authors of publication: Brauchli, Sven Y.; Constable, Edwin C.; Harris, Kate; Häussinger, Daniel; Housecroft, Catherine E.; Rösel, Pirmin J; Zampese, Jennifer A.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 44
• Pages of publication: 10739 - 10748
• a: 14.7926 ± 0.0009 Å
• b: 15.6055 ± 0.001 Å
• c: 15.6741 ± 0.0009 Å
• α: 111.134 ± 0.004°
• β: 101.562 ± 0.005°
• γ: 96.87 ± 0.005°
• Cell volume: 3232.7 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0512
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.1121
• Weighted residual factors for all reflections included in the refinement: 0.1158
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No