Information card for entry 1508463

Structure parameters

• Formula: C16 H12 P Pd2 S20
• Calculated formula: C16 H12 P Pd2 S20
• SMILES: [Pd]12(SC3SC(=S)SC=3S1)SC1SC(=S)SC=1S2.[Pd]12(SC3SC(=S)SC=3S1)SC1SC(=S)SC=1S2.[P+](C)(C)(C)C
• Title of publication: Cation Dependence of Crystal Structure and Band Parameters in a Series of Molecular Conductors, beta'-(Cation)[Pd(dmit)2]2 (dmit = 1,3-dithiole-2-thione-4,5-dithiolate)
• Authors of publication: Kato, Reizo; Hengbo, Cui
• Journal of publication: Crystals
• Year of publication: 2012
• Journal volume: 2
• Journal issue: 3
• Pages of publication: 861 - 874
• a: 14.379 ± 0.003 Å
• b: 6.3539 ± 0.0012 Å
• c: 36.496 ± 0.007 Å
• α: 90°
• β: 98.07 ± 0.002°
• γ: 90°
• Cell volume: 3301.4 ± 1.1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for significantly intense reflections: 0.0271
• Weighted residual factors for all reflections included in the refinement: 0.0939
• Goodness-of-fit parameter for all reflections included in the refinement: 1.153
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No