Information card for entry 7053960

Structure parameters

• Formula: C18 H15 N3 O2 Pd S3
• Calculated formula: C18 H15 N3 O2 Pd S3
• SMILES: [Pd]12([n]3c(c4[n]2cccc4)cccc3)SC(=NS(=O)(=O)c2ccc(cc2)C)S1
• 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: 8.1369 ± 0.0005 Å
• b: 31.497 ± 0.002 Å
• c: 15.4964 ± 0.0013 Å
• α: 90°
• β: 99.381 ± 0.006°
• γ: 90°
• Cell volume: 3918.4 ± 0.5 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: 0.2011
• Residual factor for significantly intense reflections: 0.0901
• Weighted residual factors for significantly intense reflections: 0.1508
• Weighted residual factors for all reflections included in the refinement: 0.1688
• Goodness-of-fit parameter for all reflections included in the refinement: 0.919
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No