Information card for entry 1512804

Structure parameters

• Formula: C36 H35 N3 Ni O P2 S
• Calculated formula: C36 H35 N3 Ni O P2 S
• SMILES: [Ni]12([N](N=C(S1)NCC)=C(c1c(O2)cccc1)C)[P](c1ccccc1)(c1ccccc1)C[P](c1ccccc1)c1ccccc1
• Title of publication: Metal derivatives of N1-substituted thiosemicarbazones: Synthesis, structures and spectroscopy of nickel(II) and cobalt(III) complexes
• Authors of publication: Tarlok S. Lobana; Poonam Kumari; Geeta Hundal; Ray J. Butcher; A. Castineiras; Takashiro Akitsu
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2013
• Journal volume: 394
• Pages of publication: 605 - 615
• a: 12.0067 ± 0.0014 Å
• b: 10.2385 ± 0.0014 Å
• c: 27.191 ± 0.004 Å
• α: 90°
• β: 100.801 ± 0.016°
• γ: 90°
• Cell volume: 3283.4 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• 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: 0.1231
• Residual factor for significantly intense reflections: 0.0645
• Weighted residual factors for significantly intense reflections: 0.1445
• Weighted residual factors for all reflections included in the refinement: 0.1577
• Goodness-of-fit parameter for all reflections included in the refinement: 0.908
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No