Information card for entry 2226216

Structure parameters

• Chemical name: 1,10-Phenanthroline‒dithiooxamide (2/1)
• Formula: C13 H10 N3 S
• Calculated formula: C13 H10 N3 S
• SMILES: c1ccc2c(n1)c1ncccc1cc2.c1ccc2c(n1)c1ncccc1cc2.NC(=S)C(=S)N
• Title of publication: 1,10-Phenanthroline‒dithiooxamide (2/1)
• Authors of publication: Fun, Hoong-Kun; Loh, Wan-Sin; Maity, Annada C.; Goswami, Shyamaprosad
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 6
• Pages of publication: o1320
• a: 10.5481 ± 0.0003 Å
• b: 10.0544 ± 0.0003 Å
• c: 13.996 ± 0.0004 Å
• α: 90°
• β: 130.145 ± 0.002°
• γ: 90°
• Cell volume: 1134.65 ± 0.07 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.1008
• Residual factor for significantly intense reflections: 0.0618
• Weighted residual factors for significantly intense reflections: 0.1385
• Weighted residual factors for all reflections included in the refinement: 0.1603
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes