Information card for entry 2009031

Structure parameters

• Chemical name: [Benzoylacetone S-methylisothiosemicarbazonato(2-)]pyridinenickel(II)
• Formula: C17 H18 N4 Ni O S
• Calculated formula: C17 H18 N4 Ni O S
• SMILES: [Ni]12(NC(=N[N]1=C(C=C(O2)c1ccccc1)C)SC)[n]1ccccc1
• Title of publication: Transition metal complexes with thiosemicarbazide-based ligands. XXXIX. [Benzoylacetone 3-methylisothiosemicarbazonato(2 ‒)-<i>O</i>,<i>N</i>^1^,<i>N</i>^4^](pyridine-<i>N</i>)nickel(II)
• Authors of publication: Bogdanović, Goran A.; Spasojević-de Biré, Anne; Leovac, Vukadin M.; Češljević, Valerija I.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 10
• Pages of publication: 1656 - 1658
• a: 11.848 ± 0.002 Å
• b: 7.9903 ± 0.0015 Å
• c: 18.29 ± 0.007 Å
• α: 90°
• β: 95.59 ± 0.03°
• γ: 90°
• Cell volume: 1723.3 ± 0.8 ų
• Cell temperature: 293 ± 3 K
• Ambient diffraction temperature: 293 ± 3 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.077
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for all reflections: 0.101
• Weighted residual factors for all reflections included in the refinement: 0.09
• Goodness-of-fit parameter for all reflections: 1.021
• Goodness-of-fit parameter for all reflections included in the refinement: 1.194
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No