Information card for entry 2311972

Structure parameters

• Chemical name: Diaquatetrakis(urea-κ<i>O</i>)zinc(II) tetrakis(isothiocyanato-κ<i>N</i>)zinc(II)
• Formula: C8 H20 N12 O6 S4 Zn2
• Calculated formula: C8 H20 N12 O6 S4 Zn2
• SMILES: C(=[O][Zn]([O]=C(N)N)([O]=C(N)N)([O]=C(N)N)([OH2])[OH2])(N)N.C(=S)=N[Zn](N=C=S)(N=C=S)N=C=S
• Title of publication: New fluorescent compounds based on zinc thiocyanate: influence of structure on spectral properties.
• Authors of publication: Swiatkowski, Marcin; Kruszynski, Rafal
• Journal of publication: Acta crystallographica. Section C, Structural chemistry
• Year of publication: 2017
• Journal volume: 73
• Journal issue: Pt 12
• Pages of publication: 1144 - 1150
• a: 21.8246 ± 0.0008 Å
• b: 5.0239 ± 0.0002 Å
• c: 21.6451 ± 0.0008 Å
• α: 90°
• β: 90.074 ± 0.004°
• γ: 90°
• Cell volume: 2373.27 ± 0.16 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0196
• Residual factor for significantly intense reflections: 0.018
• Weighted residual factors for significantly intense reflections: 0.0488
• Weighted residual factors for all reflections included in the refinement: 0.0494
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No