Information card for entry 4128132

Structure parameters

• Chemical name: 9-Anthracenyl 1,2,3,5-dithiadiazolyl
• Formula: C15 H9 N2 S2
• Calculated formula: C15 H9 N2 S2
• SMILES: S1S[N]C(=N1)c1c2ccccc2cc2ccccc12
• Title of publication: Structural, Magnetic, and Optical Studies of the Polymorphic 9'-Anthracenyl Dithiadiazolyl Radical.
• Authors of publication: Beldjoudi, Yassine; Arauzo, Ana; Campo, Javier; Gavey, Emma L.; Pilkington, Melanie; Nascimento, Mitchell A.; Rawson, Jeremy M.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 17
• Pages of publication: 6875 - 6889
• a: 10.2054 ± 0.0003 Å
• b: 7.9074 ± 0.0002 Å
• c: 15.6084 ± 0.0004 Å
• α: 90°
• β: 100.069 ± 0.001°
• γ: 90°
• Cell volume: 1240.17 ± 0.06 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: 0.0965
• Residual factor for significantly intense reflections: 0.0841
• Weighted residual factors for significantly intense reflections: 0.2117
• Weighted residual factors for all reflections included in the refinement: 0.2314
• Goodness-of-fit parameter for all reflections included in the refinement: 1.111
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No