Information card for entry 4335849

Structure parameters

• Formula: C12 H14 I N6 O2 S
• Calculated formula: C12 H14 I N6 O2 S
• SMILES: [I-].S1(=O)([O-])=Nc2c3c(nccc3)c3ncccc3c2[N]1.[NH4+].[NH4+]
• Title of publication: Multidimensional Network Structures and Versatile Magnetic Properties of Intermolecular Compounds of a Radical-Anion Ligand, [1,2,5]Thiadiazolo[3,4-f][1,10]phenanthroline 1,1-Dioxide
• Authors of publication: Yoshiaki Shuku; Rie Suizu; Alex Domingo; Carmen J. Calzado; Vincent Robert; Kunio Awaga
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 9921 - 9930
• a: 7.4094 ± 0.0016 Å
• b: 9.741 ± 0.002 Å
• c: 12.5 ± 0.003 Å
• α: 105.596 ± 0.0018°
• β: 93.308 ± 0.003°
• γ: 112.347 ± 0.0016°
• Cell volume: 790.6 ± 0.3 ų
• Cell temperature: 173.1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0207
• Weighted residual factors for all reflections included in the refinement: 0.0519
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No