Information card for entry 1505103

Structure parameters

• Formula: C2 H10 N8 O6 S2 Zn
• Calculated formula: C2 H10 N8 O6 S2 Zn
• SMILES: C1(=[S][Zn]2([NH2]N1)[NH2]NC(=[S]2)N)N.N(=O)(=O)[O-].N(=O)(=O)[O-]
• Title of publication: Topological features of both electron density and electrostatic potential in the bis(thiosemicarbazide)zinc(II) dinitrate complex.
• Authors of publication: Novaković, Sladjana B; Bogdanović, Goran A; Fraisse, Bernard; Ghermani, Nour Eddine; Bouhmaida, Nouzha; Spasojević-de Biré, Anne
• Journal of publication: The journal of physical chemistry. A
• Year of publication: 2007
• Journal volume: 111
• Journal issue: 51
• Pages of publication: 13492 - 13505
• a: 10.9541 ± 0.0003 Å
• b: 7.5673 ± 0.0002 Å
• c: 14.1753 ± 0.0003 Å
• α: 90°
• β: 101.63 ± 0.002°
• γ: 90°
• Cell volume: 1150.91 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0189
• Residual factor for significantly intense reflections: 0.0189
• Weighted residual factors for significantly intense reflections: 0.044
• Weighted residual factors for all reflections included in the refinement: 0.044
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No