Information card for entry 7004246

Structure parameters

• Formula: C6 F8 N3 S2
• Calculated formula: C6 F8 N3 S2
• SMILES: S1S[N]C(=N1)C(C(C(C(C#N)(F)F)(F)F)(F)F)(F)F
• Title of publication: NC‒(CF2)4‒CNSSN˙ containing 1,2,3,5-dithiadiazolyl radical dimer exhibiting triplet excited states at low temperature and thermal hysteresis on melting‒solidification: structural, spectroscopic, and magnetic characterization
• Authors of publication: Shuvaev, Konstantin V.; Decken, Andreas; Grein, Friedrich; Abedin, Tareque S. M.; Thompson, Laurence K.; Passmore, Jack
• Journal of publication: Dalton Transactions
• Year of publication: 2008
• Journal issue: 30
• Pages of publication: 4029 - 4037
• a: 5.8686 ± 0.0011 Å
• b: 8.286 ± 0.0017 Å
• c: 11.513 ± 0.002 Å
• α: 110.834 ± 0.003°
• β: 99.201 ± 0.004°
• γ: 91.178 ± 0.004°
• Cell volume: 514.69 ± 0.17 ų
• Cell temperature: 173 ± 1 K
• Ambient diffraction temperature: 173 ± 1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0505
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.1134
• Weighted residual factors for all reflections included in the refinement: 0.1206
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No