Information card for entry 4307030

Structure parameters

• Formula: C16 H22 N4 O2 Pd S4
• Calculated formula: C16 H22 N4 O2 Pd S4
• SMILES: C(=O)N(C)C.[nH]1c2=[S][Pd]3(Sc2ccc1)[S]=c1c(ccc[nH]1)S3.C(=O)N(C)C
• Title of publication: Syntheses and Unusual Segregated-Alternated Hybrid Stacking Structure of Hydrogen-Bonded Charge-Transfer Complexes Composed of Bis[2,3-pyridinedithiolate]metal Complexes
• Authors of publication: Sota Shibahara; Hiroshi Kitagawa; Yoshiki Ozawa; Koshiro Toriumi; Takashi Kubo; Kazuhiro Nakasuji
• Journal of publication: Inorganic Chemistry
• Year of publication: 2007
• Journal volume: 46
• Pages of publication: 1162 - 1170
• a: 7.593 ± 0.004 Å
• b: 14.365 ± 0.007 Å
• c: 9.764 ± 0.005 Å
• α: 90°
• β: 98.74 ± 0.02°
• γ: 90°
• Cell volume: 1052.6 ± 0.9 ų
• Cell 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 significantly intense reflections: 0.0317
• Weighted residual factors for all reflections included in the refinement: 0.0762
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No