Information card for entry 4025264

Structure parameters

• Formula: C14 H18 N2 O2 S3
• Calculated formula: C14 H18 N2 O2 S3
• SMILES: C1(=S)SC(=C(CNc2ccncc2)S1)C(OCC)OCC
• Title of publication: N-Aryl Pyrrolo-tetrathiafulvalene Based Ligands: Synthesis and Metal Coordination
• Authors of publication: Jean-Yves Balandier; Marcos Chas; Paul I. Dron; Sébastien Goeb; David Canevet; Ahmed Belyasmine; Magali Allain; Marc Sallé
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 1589 - 1599
• a: 9.09 ± 0.001 Å
• b: 18.974 ± 0.002 Å
• c: 10.269 ± 0.001 Å
• α: 90°
• β: 104.97 ± 0.01°
• γ: 90°
• Cell volume: 1711 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0362
• Weighted residual factors for all reflections included in the refinement: 0.0919
• Goodness-of-fit parameter for all reflections included in the refinement: 0.862
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No