Information card for entry 4133487

Structure parameters

• Common name: HbimDTDA
• Chemical name: 4-(2'-benzimidazolyl)-1,2,3,5-dithiadiazolyl
• Formula: C8 H5 N4 S2
• Calculated formula: C8 H5 N4 S2
• SMILES: S1S[N]C(=N1)c1nc2c([nH]1)cccc2
• Title of publication: Magnetic Bistability in Crystalline Organic Radicals: The Interplay of H-bonding, Pancake Bonding, and Electrostatics in 4-(2'-Benzimidazolyl)-1,2,3,5-dithiadiazolyl.
• Authors of publication: Mills, Michelle B.; Wohlhauser, Tobie; Stein, Benjamin; Verduyn, Willem R.; Song, Ellen; Dechambenoit, Pierre; Rouzières, Mathieu; Clérac, Rodolphe; Preuss, Kathryn E.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 49
• Pages of publication: 16904 - 16908
• a: 8.6067 ± 0.0012 Å
• b: 9.8761 ± 0.0015 Å
• c: 21.569 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1833.4 ± 0.5 ų
• Cell temperature: 199 ± 2 K
• Ambient diffraction temperature: 199 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1029
• Residual factor for significantly intense reflections: 0.0735
• Weighted residual factors for significantly intense reflections: 0.1997
• Weighted residual factors for all reflections included in the refinement: 0.2157
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No