Information card for entry 7024000

Structure parameters

• Formula: C10 H9 Fe O3 S
• Calculated formula: C10 H9 Fe O3 S
• SMILES: [Fe]12345678([c]9(S(=O)(=O)[O-])[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]5[cH]6[cH]7[cH]81
• Title of publication: Structures and properties of a BEDT-TTF-based organic charge transfer salt and the zwitterion of ferrocenesulfonate.
• Authors of publication: Akutsu, Hiroki; Yamada, Jun-Ichi; Nakatsuji, Shin'ichi; Turner, Scott S.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 46
• Pages of publication: 16351 - 16354
• a: 7.731 ± 0.002 Å
• b: 13.15 ± 0.003 Å
• c: 9.828 ± 0.003 Å
• α: 90°
• β: 95.638 ± 0.005°
• γ: 90°
• Cell volume: 994.3 ± 0.5 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for all reflections included in the refinement: 0.1
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No