Information card for entry 4128127

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)c1c2c(cc3c1cccc3)cccc2
• 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: 10.7459 ± 0.0011 Å
• b: 14.8885 ± 0.0018 Å
• c: 25.019 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4002.8 ± 0.8 ų
• Cell temperature: 330 ± 2 K
• Ambient diffraction temperature: 330 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1534
• Residual factor for significantly intense reflections: 0.0869
• Weighted residual factors for significantly intense reflections: 0.2114
• Weighted residual factors for all reflections included in the refinement: 0.2636
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No