Information card for entry 4327047

Structure parameters

• Formula: C12 H6 K N4 O2 S
• Calculated formula: C12 H6 K N4 O2 S
• SMILES: c12C3C(=NS(N=3)(=O)=O)c3cccnc3c1nccc2.[K+]
• Title of publication: Monovalent and Mixed-Valent Potassium Salts of [1,2,5]Thiadiazolo[3,4-f][1,10]phenanthroline 1,1-Dioxide: A Radical Anion for Multidimensional Network Structures
• Authors of publication: Yoshiaki Shuku; Rie Suizu; Kunio Awaga
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 11859 - 11861
• a: 9.55 ± 0.03 Å
• b: 6.606 ± 0.019 Å
• c: 9.78 ± 0.03 Å
• α: 90°
• β: 108.64 ± 0.05°
• γ: 90°
• Cell volume: 585 ± 3 ų
• Cell temperature: 173.1 K
• Number of distinct elements: 6
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for significantly intense reflections: 0.0605
• Weighted residual factors for all reflections included in the refinement: 0.1911
• Goodness-of-fit parameter for all reflections included in the refinement: 1.117
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No