Information card for entry 7015152

Structure parameters

• Formula: C16 H20 N6 Ni O2 S2
• Calculated formula: C16 H20 N6 Ni O2 S2
• SMILES: [Ni]1234(SC(=N[N]3=C(c3[o]1ccc3)C)NC)SC(=N[N]4=C(c1[o]2ccc1)C)NC
• 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: 17.7919 ± 0.0007 Å
• b: 8.5738 ± 0.0003 Å
• c: 12.8045 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1953.25 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0167
• Residual factor for significantly intense reflections: 0.0161
• Weighted residual factors for significantly intense reflections: 0.0388
• Weighted residual factors for all reflections included in the refinement: 0.0391
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No