Information card for entry 2013045

Structure parameters

• Chemical name: Di-2-pyridyl ketone N^4^,N^4^-(butane-1,4-diyl)thiosemicarbazone
• Formula: C16 H17 N5 S
• Calculated formula: C16 H17 N5 S
• SMILES: S=C(N1CCCC1)NN=C(c1ccccn1)c1ccccn1
• Title of publication: Di-2-pyridyl ketone <i>N</i>^4^,<i>N</i>^4^-(butane-1,4-diyl)thiosemicarbazone
• Authors of publication: Usman, Anwar; Razak, Ibrahim Abdul; Chantrapromma, Suchada; Fun, Hoong-Kun; Philip, Varughese; Sreekanth, A.; Prathapachandra Kurup, M. R.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 11
• Pages of publication: o652 - o654
• a: 9.0068 ± 0.0007 Å
• b: 11.2034 ± 0.0008 Å
• c: 15.875 ± 0.0012 Å
• α: 103.753 ± 0.002°
• β: 90.361 ± 0.002°
• γ: 90.392 ± 0.001°
• Cell volume: 1555.9 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.142
• Residual factor for significantly intense reflections: 0.076
• Weighted residual factors for significantly intense reflections: 0.143
• Weighted residual factors for all reflections included in the refinement: 0.17
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes