Information card for entry 7052726

Structure parameters

• Formula: C8 H8 N2 S2
• Calculated formula: C8 H8 N2 S2
• SMILES: S=C(N)c1cccc(C(=S)N)c1
• Title of publication: Antiferromagnetic ordering in cobalt(ii) and nickel(ii) 1D coordination polymers with the dithioamide of 1,3-benzenedicarboxylic acid
• Authors of publication: Lytvynenko, Anton S.; Kolotilov, Sergey V.; Cador, Olivier; Golhen, Stéphane; Ouahab, Lahcène; Pavlishchuk, Vitaly V.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2011
• Journal volume: 35
• Journal issue: 10
• Pages of publication: 2179
• a: 4.2779 ± 0.0001 Å
• b: 14.0489 ± 0.0006 Å
• c: 14.9941 ± 0.0007 Å
• α: 90°
• β: 95.425 ± 0.003°
• γ: 90°
• Cell volume: 897.11 ± 0.06 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1207
• Residual factor for significantly intense reflections: 0.0602
• Weighted residual factors for significantly intense reflections: 0.1488
• Weighted residual factors for all reflections included in the refinement: 0.1849
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No