Information card for entry 4307035

Structure parameters

• Formula: C42 H78 N4 Pd S4
• Calculated formula: C42 H78 N4 Pd S4
• SMILES: [Pd]12(Sc3c(S2)nccc3)Sc2ncccc2S1.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC
• 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: 9.432 ± 0.001 Å
• b: 14.584 ± 0.002 Å
• c: 16.973 ± 0.003 Å
• α: 90°
• β: 95.846 ± 0.008°
• γ: 90°
• Cell volume: 2322.6 ± 0.6 ų
• Cell temperature: 200.1 K
• Number of distinct elements: 5
• 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: 0.027
• Weighted residual factors for all reflections included in the refinement: 0.024
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No