Information card for entry 7104817

Structure parameters

• Formula: C21 H28 Fe N O14
• Calculated formula: C21 H28 Fe N O14
• SMILES: [Fe]12(OC(=O)c3c(N(c4c(cccc4)C(=O)O1)c1c(cccc1)C(=O)O2)cccc3)([OH2])([OH2])[OH2].O.O.O.O.O
• Title of publication: Redox-triggered on/off coordination of a bridgehead nitrogen donor in a tripodal iron complex
• Authors of publication: Wörl, Stefan; Hellwinkel, Dieter; Pritzkow, Hans; Krämer, Roland
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2003
• Journal issue: 19
• Pages of publication: 2506 - 2507
• a: 8.5867 ± 0.001 Å
• b: 10.2031 ± 0.0012 Å
• c: 15.4545 ± 0.0018 Å
• α: 74.869 ± 0.002°
• β: 81.9 ± 0.002°
• γ: 75.801 ± 0.002°
• Cell volume: 1262.8 ± 0.3 ų
• Cell temperature: 190 ± 2 K
• Ambient diffraction temperature: 190 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0443
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.0929
• Weighted residual factors for all reflections included in the refinement: 0.099
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No