Information card for entry 7022951

Structure parameters

• Formula: C62 H68 Cl2 Cu2 Fe4 N20 O9 S2
• Calculated formula: C62 H68 Cl2 Cu2 Fe4 N20 O9 S2
• Title of publication: A ferrocenyl-substituted 1,2,4-triazole ligand and its Fe(II), Ni(II) and Cu(II) 1D-chain complexes.
• Authors of publication: Scott, Hayley S.; Nafady, Ayman; Cashion, John D.; Bond, Alan M.; Moubaraki, Boujemaa; Murray, Keith S.; Neville, Suzanne M.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 28
• Pages of publication: 10326 - 10336
• a: 26.769 ± 0.005 Å
• b: 7.173 ± 0.0014 Å
• c: 37.396 ± 0.008 Å
• α: 90°
• β: 91.33 ± 0.03°
• γ: 90°
• Cell volume: 7179 ± 2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0843
• Residual factor for significantly intense reflections: 0.0734
• Weighted residual factors for significantly intense reflections: 0.1815
• Weighted residual factors for all reflections included in the refinement: 0.1871
• Goodness-of-fit parameter for all reflections included in the refinement: 1.156
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No