Information card for entry 2010287

Structure parameters

• Chemical name: N-Methylthioamidotetrathiafulvalene
• Formula: C8 H7 N S5
• Calculated formula: C8 H7 N S5
• SMILES: S1C(=C2SC=CS\2)/SC=C1C(=S)NC
• Title of publication: <i>N</i>-Methylthiocarbamoyltetrathiafulvalene at 150 K
• Authors of publication: Howard, Judith A.K.; Batsanov, Andrei S.; Bryce, Martin R.; Heaton, Julie N.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1994
• Journal volume: 50
• Journal issue: 12
• Pages of publication: 1956 - 1958
• a: 11.947 ± 0.003 Å
• b: 8.3 ± 0.003 Å
• c: 11.031 ± 0.003 Å
• α: 90°
• β: 90.74 ± 0.02°
• γ: 90°
• Cell volume: 1093.7 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• 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: 0.0509
• Residual factor for significantly intense reflections: 0.029
• Weighted residual factors for all reflections: 0.0993
• Weighted residual factors for significantly intense reflections: 0.0722
• Goodness-of-fit parameter for all reflections: 1.07
• Goodness-of-fit parameter for significantly intense reflections: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No