Information card for entry 2225987

Structure parameters

• Chemical name: Bis(1,3-benzothiazole-2-thiolato)[(<i>Z</i>)-methyl 2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetate]nickel(II)
• Formula: C21 H17 N5 Ni O3 S5
• Calculated formula: C21 H17 N5 Ni O3 S5
• SMILES: c12ccccc1sc1[n]2[Ni]23([n]4c5c(cccc5)sc4S3)([n]3c(N)scc3C(C(=O)OC)=[N]2OC)S1
• Title of publication: Bis(1,3-benzothiazole-2-thiolato)[(<i>Z</i>)-methyl 2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetate]nickel(II)
• Authors of publication: Khan, Islam Ullah; Şahin, Onur; Jillani, Shehzada Muhammad Sajid; Sharif, Shahzad; Büyükgüngör, Orhan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 5
• Pages of publication: m587 - m588
• a: 17.8387 ± 0.0011 Å
• b: 7.8701 ± 0.0005 Å
• c: 17.9861 ± 0.001 Å
• α: 90°
• β: 98.639 ± 0.002°
• γ: 90°
• Cell volume: 2496.5 ± 0.3 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 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: 0.1011
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.0962
• Weighted residual factors for all reflections included in the refinement: 0.1308
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes