Information card for entry 7015155

Structure parameters

• Formula: C16 H20 N6 Ni S4
• Calculated formula: C16 H20 N6 Ni S4
• SMILES: c1ccc(C(C)=[N]2[Ni]3(SC(=N2)NC)SC(=N[N]3=C(c2cccs2)C)NC)s1
• Title of publication: Thiosemicarbazone derivatives of nickel and copper: the unprecedented coordination of furan ring in octahedral nickel(II) and of triphenylphosphine in three-coordinate copper(I) complexes.
• Authors of publication: Lobana, Tarlok Singh; Kumari, Poonam; Sharma, Rekha; Castineiras, Alfonso; Butcher, Ray Jay; Akitsu, Takashiro; Aritake, Yoshikazu
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 13
• Pages of publication: 3219 - 3228
• a: 14.768 ± 0.002 Å
• b: 27.394 ± 0.003 Å
• c: 4.882 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1975 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 41
• Hermann-Mauguin space group symbol: A b a 2
• Hall space group symbol: A 2 -2ab
• Residual factor for all reflections: 0.0288
• Residual factor for significantly intense reflections: 0.0261
• Weighted residual factors for significantly intense reflections: 0.0802
• Weighted residual factors for all reflections included in the refinement: 0.0815
• Goodness-of-fit parameter for all reflections included in the refinement: 1.17
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No