Information card for entry 4102232

Structure parameters

• Chemical name: 2-[2-(4,5-Dibromo-[1,3]dithiol-2-ylidene)-1,3-benzodithiol-5-yl]- 4,4,5,5-tetramethyl imidazoline-3-oxide-1-oxyl
• Formula: C17 H15 Br2 N2 O2 S4
• Calculated formula: C17 H15 Br2 N2 O2 S4
• SMILES: BrC1=C(Br)SC(=C2Sc3c(cc(cc3)C3=N(C(C(C)(C)[N]3=O)(C)C)=O)S2)S1
• Title of publication: Influence of Magnetic Field upon the Conductance of a Unicomponent Crystal of a Tetrathiafulvalene-Based Nitronyl Nitroxide
• Authors of publication: Hideji Komatsu; Michio M. Matsushita; Shigefumi Yamamura; Yoko Sugawara; Kentaro Suzuki; Tadashi Sugawara
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 4528 - 4529
• a: 33.311 ± 0.006 Å
• b: 33.311 ± 0.006 Å
• c: 7.6091 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8443 ± 3 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 0.2 K
• Number of distinct elements: 6
• Space group number: 86
• Hermann-Mauguin space group symbol: P 42/n :2
• Hall space group symbol: -P 4bc
• Residual factor for all reflections: 0.201
• Residual factor for significantly intense reflections: 0.135
• Weighted residual factors for significantly intense reflections: 0.3503
• Weighted residual factors for all reflections included in the refinement: 0.3838
• Goodness-of-fit parameter for all reflections included in the refinement: 1.118
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No