Information card for entry 2203489

Structure parameters

• Chemical name: Bis(2,2'-diamino-4,4'-bi-1,3-thiazole-κ^2^N,N')(isothiocyanato- κN)(methanol)nickel(II) chloride
• Formula: C14 H16 Cl N9 Ni O S5
• Calculated formula: C14 H16 Cl N9 Ni O S5
• SMILES: [Ni]12([OH]C)([n]3c(scc3c3[n]1c(sc3)N)N)([n]1c(scc1c1[n]2c(sc1)N)N)N=C=S.[Cl-]
• Title of publication: Bis(2,2'-diamino-4,4'-bi-1,3-thiazole-κ^2^<i>N</i>,<i>N</i>')(isothiocyanato-κ<i>N</i>)(methanol)nickel(II) chloride
• Authors of publication: Liu, Jia-Geng; Xu, Duan-Jun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 4
• Pages of publication: m403 - m405
• a: 8.6493 ± 0.0017 Å
• b: 32.089 ± 0.006 Å
• c: 8.3107 ± 0.0017 Å
• α: 90°
• β: 101.42 ± 0.03°
• γ: 90°
• Cell volume: 2260.9 ± 0.8 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 7
• 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: 0.071
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.071
• Weighted residual factors for all reflections included in the refinement: 0.078
• Goodness-of-fit parameter for all reflections included in the refinement: 0.849
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes