Information card for entry 2235867

Structure parameters

• Chemical name: Tetramethyl tetrathiafulvalene-2,3,6,7-tetracarboxylate
• Formula: C14 H12 O8 S4
• Calculated formula: C14 H12 O8 S4
• SMILES: COC(=O)C1=C(SC(=C2SC(=C(S2)C(=O)OC)C(=O)OC)S1)C(=O)OC
• Title of publication: Redetermination of tetramethyl tetrathiafulvalene-2,3,6,7-tetracarboxylate
• Authors of publication: Katzsch, Felix; Weber, Edwin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 8
• Pages of publication: o2354 - o2355
• a: 6.8666 ± 0.0002 Å
• b: 7.8783 ± 0.0002 Å
• c: 8.4335 ± 0.0002 Å
• α: 100.221 ± 0.001°
• β: 99.255 ± 0.001°
• γ: 99.328 ± 0.001°
• Cell volume: 434.53 ± 0.02 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0214
• Residual factor for significantly intense reflections: 0.0206
• Weighted residual factors for significantly intense reflections: 0.054
• Weighted residual factors for all reflections included in the refinement: 0.0545
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes