Information card for entry 4335853

Structure parameters

• Formula: C30 H18 N8 O6 S2
• Calculated formula: C30 H18 N8 O6 S2
• SMILES: O=S1(=O)N=C2c3c(nccc3)c3c(C2=N1)cccn3.Oc1ccc(O)cc1.c12c(cccn1)C1C(c3cccnc23)=NS(=O)(=O)N=1
• 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: 9.8566 ± 0.0017 Å
• b: 15.671 ± 0.003 Å
• c: 9.8185 ± 0.0017 Å
• α: 90°
• β: 113.829 ± 0.002°
• γ: 90°
• Cell volume: 1387.3 ± 0.4 ų
• Cell temperature: 173.1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for all reflections included in the refinement: 0.1083
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No