Information card for entry 7030772

Structure parameters

• Formula: C49 H54 Cl3 Fe2 N11 O18
• Calculated formula: C48 H52 Cl0.999 Fe2 N11 O17.996
• Title of publication: Redox and acid-base properties of asymmetric non-heme (hydr)oxo-bridged diiron complexes.
• Authors of publication: Jozwiuk, Anna; Ingram, Audrey L.; Powell, Douglas R.; Moubaraki, Boujemaa; Chilton, Nicholas F.; Murray, Keith S.; Houser, Robert P.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 25
• Pages of publication: 9740 - 9753
• a: 11.9637 ± 0.0006 Å
• b: 20.2286 ± 0.0011 Å
• c: 22.2512 ± 0.0012 Å
• α: 90°
• β: 95.204 ± 0.002°
• γ: 90°
• Cell volume: 5362.8 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0647
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.1118
• Weighted residual factors for all reflections included in the refinement: 0.1184
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No