Information card for entry 7015156

Structure parameters

• Formula: C18 H24 N6 Ni S4
• Calculated formula: C18 H24 N6 Ni S4
• SMILES: s1cccc1C(=[N]1N=C(S[Ni]21SC(=N[N]2=C(c1sccc1)C)NCC)NCC)C
• 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: 16.0268 ± 0.0009 Å
• b: 5.0807 ± 0.0004 Å
• c: 14.6896 ± 0.0011 Å
• α: 90°
• β: 113.493 ± 0.003°
• γ: 90°
• Cell volume: 1096.99 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0501
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.0689
• Weighted residual factors for all reflections included in the refinement: 0.0734
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No