Information card for entry 2239783

Structure parameters

• Chemical name: <i>cis</i>-Bis{(4-phenyl-2-(1,2,3,4-tetrahydronaphthalen-1-ylidene)hydrazinecarbothioamidato-κ^2^<i>N</i>^1^,<i>S</i>)}nickel(II) monohydrate tetrahydrofuran disolvate
• Formula: C42 H50 N6 Ni O3 S2
• Calculated formula: C42 H50 N6 Ni O3 S2
• SMILES: [Ni]12(SC(=N[N]1=C1CCCc3ccccc13)Nc1ccccc1)SC(=N[N]2=C1CCCc2ccccc12)Nc1ccccc1.O.O1CCCC1.O1CCCC1
• Title of publication: Crystal structure of <i>cis</i>-bis[4-phenyl-2-(1,2,3,4-tetrahydronaphthalen-1-ylidene)hydrazinecarbothioamidato-κ^2^<i>N</i>^1^,<i>S</i>]nickel(II) monohydrate tetrahydrofuran disolvate
• Authors of publication: de Oliveira, Adriano Bof; Feitosa, Bárbara Regina Santos; Näther, Christian; Jess, Inke
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 8
• Pages of publication: 101 - 103
• a: 20.9248 ± 0.0013 Å
• b: 8.7872 ± 0.0005 Å
• c: 21.2833 ± 0.0015 Å
• α: 90°
• β: 92.841 ± 0.008°
• γ: 90°
• Cell volume: 3908.6 ± 0.4 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• 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: 0.0477
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.0849
• Weighted residual factors for all reflections included in the refinement: 0.0897
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes