Information card for entry 4109772

Structure parameters

• Formula: C11 H1.07 Cl Fe N0.29 O
• Calculated formula: C7.71429 Cl0.428571 Fe0.571429 N1.71429 O2.5
• Title of publication: "Squaring the Circle": Molecular Squares and Rectangles from Chelate-Induced Structural Transformations of Known Fe10 and New Fe12 Ferric Wheels
• Authors of publication: Theocharis C. Stamatatos; Alexander G. Christou; Candace M. Jones; Brian J. O'Callaghan; Khalil A. Abboud; Ted A. O'Brien; George Christou
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 9840 - 9841
• a: 12.6962 ± 0.0016 Å
• b: 17.318 ± 0.002 Å
• c: 18.741 ± 0.003 Å
• α: 81.343 ± 0.002°
• β: 77.927 ± 0.002°
• γ: 75.815 ± 0.002°
• Cell volume: 3885.2 ± 0.9 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2864
• Residual factor for significantly intense reflections: 0.1728
• Weighted residual factors for significantly intense reflections: 0.3894
• Weighted residual factors for all reflections included in the refinement: 0.4325
• Goodness-of-fit parameter for all reflections included in the refinement: 1.846
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No