Information card for entry 2229601

Structure parameters

• Chemical name: <i>cis</i>-Bis{1,1-dibenzyl-3-[(furan-2-yl)carbonyl]thioureato- κ^2^<i>O</i>,<i>S</i>}nickel(II)
• Formula: C40 H34 N4 Ni O4 S2
• Calculated formula: C40 H34 N4 Ni O4 S2
• SMILES: [Ni]12([S]=C(N=C(O1)c1occc1)N(Cc1ccccc1)Cc1ccccc1)[S]=C(N=C(O2)c1occc1)N(Cc1ccccc1)Cc1ccccc1
• Title of publication: <i>cis</i>-Bis{1,1-dibenzyl-3-[(furan-2-yl)carbonyl]thioureato-κ^2^<i>O</i>,<i>S</i>}nickel(II)
• Authors of publication: Pérez, Hiram; da Silva, Cecilia C. P.; Plutín, Ana M.; de Simone, Carlos A.; Ellena, Javier
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 4
• Pages of publication: m504
• a: 18.726 ± 0.0004 Å
• b: 10.843 ± 0.0002 Å
• c: 19.649 ± 0.0005 Å
• α: 90°
• β: 114.628 ± 0.001°
• γ: 90°
• Cell volume: 3626.72 ± 0.14 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0526
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for all reflections included in the refinement: 0.1063
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes