Information card for entry 2205249

Structure parameters

• Chemical name: 4-[(Methoxyglycyl)carbonyl]tetrathiafulvalene
• Formula: C10 H9 N O3 S4
• Calculated formula: C10 H9 N O3 S4
• SMILES: S1C(SC=C1C(=O)NCC(=O)OC)=C1SC=CS1
• Title of publication: 4-[(Methoxyglycyl)carbonyl]tetrathiafulvalene
• Authors of publication: Batsanov, Andrei S.; Viles, Sarah L.; Moore, Adrian J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 3
• Pages of publication: o648 - o650
• a: 8.9306 ± 0.0011 Å
• b: 10.0106 ± 0.0012 Å
• c: 14.4694 ± 0.0017 Å
• α: 90°
• β: 94.02 ± 0.01°
• γ: 90°
• Cell volume: 1290.4 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0342
• Residual factor for significantly intense reflections: 0.0277
• Weighted residual factors for significantly intense reflections: 0.0718
• Weighted residual factors for all reflections included in the refinement: 0.0754
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes