Information card for entry 4347976

Structure parameters

• Formula: C44 H46 N2 O2 P2 Pd S4
• Calculated formula: C44 H46 N2 O2 P2 Pd S4
• SMILES: c1(ccccc1)[P]1(c2ccccc2)Cc2c(c(ccc2)S)S[Pd]21[P](c1ccccc1)(c1ccccc1)Cc1c(c(ccc1)S)S2.C(=O)N(C)C.C(=O)N(C)C
• Title of publication: New Selective Synthesis of Dithiaboroles as a Viable Pathway to Functionalized Benzenedithiolenes and Their Complexes.
• Authors of publication: Schlindwein, Simon H.; Bader, Katharina; Sibold, Carlo; Frey, Wolfgang; Neugebauer, Petr; Orlita, Milan; Slageren, Joris van; Gudat, Dietrich
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 12
• Pages of publication: 6186 - 6194
• a: 14.2038 ± 0.001 Å
• b: 8.1279 ± 0.0005 Å
• c: 19.2114 ± 0.0013 Å
• α: 90°
• β: 106.46 ± 0.005°
• γ: 90°
• Cell volume: 2127 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.067
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.1181
• Weighted residual factors for all reflections included in the refinement: 0.1305
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No