Information card for entry 7053959

Structure parameters

• Formula: C18.5 H16 Cl N3 Ni O2 S3
• Calculated formula: C18.5 H16 Cl N3 Ni O2 S3
• SMILES: [Ni]12([n]3c(c4[n]2cccc4)cccc3)SC(=NS(=O)(=O)c2ccc(cc2)C)S1.C(Cl)Cl
• Title of publication: Light harvesting properties of some new heteroleptic dithiocarbimate‒diamine/diimine complexes of Ni, Pd and Pt studied as photosensitizer in dye-sensitized TiO2 solar cells
• Authors of publication: Diwan, Kiran; Chauhan, Ratna; Singh, Santosh K.; Singh, Bandana; Drew, Michael G. B.; Bahadur, Lal; Singh, Nanhai
• Journal of publication: New Journal of Chemistry
• Year of publication: 2014
• Journal volume: 38
• Journal issue: 1
• Pages of publication: 97
• a: 32.8046 ± 0.0013 Å
• b: 7.5551 ± 0.0007 Å
• c: 16.8736 ± 0.0014 Å
• α: 90 ± 0.004°
• β: 104.401 ± 0.003°
• γ: 90 ± 0.003°
• Cell volume: 4050.6 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.1484
• Residual factor for significantly intense reflections: 0.0658
• Weighted residual factors for significantly intense reflections: 0.1271
• Weighted residual factors for all reflections included in the refinement: 0.1484
• Goodness-of-fit parameter for all reflections included in the refinement: 0.849
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No