Information card for entry 4113448

Structure parameters

• Formula: C31.5 H12 Cl15 Fe
• Calculated formula: C31.5 H11 Cl15 Fe
• Title of publication: A New Valence Tautomerism Example in an Electroactive Ferrocene Substituted Triphenylmethyl Radical
• Authors of publication: Imma Ratera; Daniel Ruiz-Molina; Franz Renz; Jürgen Ensling; Klaus Wurst; Concepció Rovira; Philipp Gütlich; Jaume Veciana
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 1462 - 1463
• a: 8.8771 ± 0.0004 Å
• b: 14.4198 ± 0.0008 Å
• c: 15.5546 ± 0.0007 Å
• α: 109.2 ± 0.002°
• β: 97.008 ± 0.003°
• γ: 102.408 ± 0.002°
• Cell volume: 1795.89 ± 0.16 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0601
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.1059
• Weighted residual factors for all reflections included in the refinement: 0.1137
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No