Information card for entry 4311617

Structure parameters

• Formula: C27.5 H21.5 Cl8 Fe N4.5 O4.5
• Calculated formula: C27.5 H21.5 Cl8 Fe N4.5 O4.5
• Title of publication: New Route to the Mixed Valence Semiquinone-Catecholate Based Mononuclear FeIII and Catecholate Based Dinuclear MnIII Complexes: First Experimental Evidence of Valence Tautomerism in an Iron Complex
• Authors of publication: Nizamuddin Shaikh; Sanchita Goswami; Anangamohan Panja; Xin-Yi Wang; Song Gao; Ray J. Butcher; Pradyot Banerjee
• Journal of publication: Inorganic Chemistry
• Year of publication: 2004
• Journal volume: 43
• Pages of publication: 5908 - 5918
• a: 9.33 ± 0.02 Å
• b: 28.72 ± 0.08 Å
• c: 10.81 ± 0.02 Å
• α: 90°
• β: 92.19 ± 0.08°
• γ: 90°
• Cell volume: 2895 ± 11 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0923
• Residual factor for significantly intense reflections: 0.0777
• Weighted residual factors for significantly intense reflections: 0.1986
• Weighted residual factors for all reflections included in the refinement: 0.2139
• Goodness-of-fit parameter for all reflections included in the refinement: 1.155
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No