Information card for entry 2007498

Structure parameters

• Formula: C14 H14 N4 S2
• Calculated formula: C14 H14 N4 S2
• SMILES: S=C(C(=S)NCc1ccccn1)NCc1ccccn1
• Title of publication: <i>N</i>,<i>N</i>'-Bis(2-pyridylmethyl)dithiooxamide
• Authors of publication: Bermejo, Elena; Carballo, Rosa; Castiñeiras, Alfonso; Maichle-Mössmer, Cäcilia
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 8
• Pages of publication: 1130 - 1131
• a: 8.108 ± 0.005 Å
• b: 5.345 ± 0.001 Å
• c: 16.68 ± 0.011 Å
• α: 90°
• β: 94.16 ± 0.03°
• γ: 90°
• Cell volume: 721 ± 0.7 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 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: 0.104
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for all reflections included in the refinement: 0.146
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No