Information card for entry 2311971

Structure parameters

• Chemical name: (Acetone thiosemicarbazone-κ^2^<i>N</i>^1^,<i>S</i>)bis(isothiocyanato-κ<i>N</i>)zinc(II) monohydrate
• Formula: C6 H11 N5 O S3 Zn
• Calculated formula: C6 H11 N5 O S3 Zn
• SMILES: [Zn]1([S]=C(N)N[N]1=C(C)C)(N=C=S)N=C=S.O
• 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: 10.0831 ± 0.0001 Å
• b: 17.4525 ± 0.0002 Å
• c: 7.6133 ± 0.0001 Å
• α: 90°
• β: 99.48 ± 0.001°
• γ: 90°
• Cell volume: 1321.46 ± 0.03 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 6
• 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: 0.0275
• Residual factor for significantly intense reflections: 0.0252
• Weighted residual factors for significantly intense reflections: 0.0674
• Weighted residual factors for all reflections included in the refinement: 0.0688
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No