Information card for entry 4329195

Structure parameters

• Formula: C56 H52 Cl6 N4 P2 Th
• Calculated formula: C56 H52 Cl6 N4 P2 Th
• SMILES: c1(ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.N#CC.N#CC.Cl[Th](Cl)(Cl)(Cl)([Cl-])[Cl-].c1(ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.N#CC.N#CC
• Title of publication: Synthesis and Structure of (Ph4P)2MCl6 (M = Ti, Zr, Hf, Th, U, Np, Pu)
• Authors of publication: Stefan G. Minasian; Kevin S. Boland; Russell K. Feller; Andrew J. Gaunt; Stosh A. Kozimor; Iain May; Sean D. Reilly; Brian L. Scott; David K. Shuh
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 5728 - 5736
• a: 9.6163 ± 0.0008 Å
• b: 19.4637 ± 0.0016 Å
• c: 15.1524 ± 0.0012 Å
• α: 90°
• β: 98.087 ± 0.001°
• γ: 90°
• Cell volume: 2807.9 ± 0.4 ų
• Cell temperature: 140 ± 1 K
• Ambient diffraction temperature: 140 ± 1 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 all reflections: 0.0466
• Residual factor for significantly intense reflections: 0.0287
• Weighted residual factors for significantly intense reflections: 0.0417
• Weighted residual factors for all reflections included in the refinement: 0.0443
• Goodness-of-fit parameter for all reflections included in the refinement: 1.24
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No