Information card for entry 2013606

Structure parameters

• Chemical name: [N,N'-bis(3-aminopropyl)ethylenediamine-κ^4^N,N',N'',N'''][1,3,5-triazine- 2,4,6(1H,3H,5H)-trithioneκ^2^N,S]zinc(II) ethanol solvate
• Formula: C13 H29 N7 O S3 Zn
• Calculated formula: C13 H29 N7 O S3 Zn
• SMILES: [Zn]1234(SC5N4C(=S)NC(=S)N=5)[NH2]CCC[NH]1CC[NH]2CCC[NH2]3.OCC
• Title of publication: [<i>N</i>,<i>N</i>'-Bis(3-aminopropyl)ethylenediamine-κ^4^<i>N</i>,<i>N</i>',<i>N</i>'',<i>N</i>'''](trithiocyanurato-κ^2^<i>N</i>,<i>S</i>)zinc(II) ethanol solvate
• Authors of publication: Marek, Jaromír; Kopel, Pavel; Trávníček, Zdeněk
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 12
• Pages of publication: m558 - m560
• a: 9.0791 ± 0.0014 Å
• b: 11.0455 ± 0.0015 Å
• c: 11.358 ± 0.0011 Å
• α: 93.592 ± 0.01°
• β: 102.316 ± 0.011°
• γ: 112.167 ± 0.014°
• Cell volume: 1017.6 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.037
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.097
• Weighted residual factors for all reflections included in the refinement: 0.097
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes