Information card for entry 2105764

Structure parameters

• Formula: C50 H36 N6 Ni O4 S2
• Calculated formula: C50 H36 N6 Ni O4 S2
• SMILES: C(=N[Ni]([n]1ccc(cc1)C(=O)c1ccccc1)([n]1ccc(cc1)C(=O)c1ccccc1)(N=C=S)([n]1ccc(cc1)C(=O)c1ccccc1)[n]1ccc(cc1)C(=O)c1ccccc1)=S
• Title of publication: Towards the chemical control of molecular packing: syntheses and crystal structures of three <i>trans</i>-[Ni<i>L</i>~4~(NCS)~2~] complexes
• Authors of publication: Soliman, Saied M.; Elzawy, Zahia B.; Abu-Youssef, Morsy A. M.; Albering, Jörg; Gatterer, Karl; Öhrström, Lars; Kettle, Sidney F. A.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 1
• Pages of publication: 115 - 125
• a: 8.9345 ± 0.0003 Å
• b: 20.8306 ± 0.0006 Å
• c: 11.1406 ± 0.0003 Å
• α: 90°
• β: 90.66 ± 0.001°
• γ: 90°
• Cell volume: 2073.25 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0293
• Residual factor for significantly intense reflections: 0.0268
• Weighted residual factors for significantly intense reflections: 0.0696
• Weighted residual factors for all reflections included in the refinement: 0.0715
• Goodness-of-fit parameter for all reflections included in the refinement: 0.884
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes