Information card for entry 4323000

Structure parameters

• Formula: C59 H52 B N P2 Pd S2
• Calculated formula: C59 H52 B N P2 Pd S2
• SMILES: [Pd]12(SC3=C(S1)c1[n+](cccc1)CC3)[P](CC[P]2(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.c1ccccc1[B-](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Functionalized 2-Pyridyl-Substituted Metallo-1,2-enedithiolates. Synthesis, Characterization, and Photophysical Properties of (dppe)M{S2C2(2-pyridine(ium))(CH2CH2OR'')} and (dppe)M[{S2C2(CH2CH2-N-2-pyridinium)}]+ (R'' = H, Acetyl, Lauroyl; M = Pd, Pt; dppe = 1,2-Bis(diphenylphosphino)ethane)
• Authors of publication: Kelly A. Van Houten; Danica C. Heath; Chris A. Barringer; Arnold L. Rheingold; Robert S. Pilato
• Journal of publication: Inorganic Chemistry
• Year of publication: 1998
• Journal volume: 37
• Pages of publication: 4647 - 4653
• a: 9.1924 ± 0.0002 Å
• b: 16.0181 ± 0.0002 Å
• c: 17.4368 ± 0.0003 Å
• α: 106.292 ± 0.002°
• β: 96.235 ± 0.002°
• γ: 95.183 ± 0.002°
• Cell volume: 2430.09 ± 0.08 ų
• Cell temperature: 218 ± 2 K
• Ambient diffraction temperature: 218 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1182
• Residual factor for significantly intense reflections: 0.0642
• Weighted residual factors for all reflections: 0.156
• Weighted residual factors for significantly intense reflections: 0.118
• Goodness-of-fit parameter for all reflections: 1.021
• Goodness-of-fit parameter for significantly intense reflections: 1.139
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No