Information card for entry 4329193

Structure parameters

• Formula: C56 H52 Cl6 N4 P2 Zr
• Calculated formula: C56 H52 Cl6 N4 P2 Zr
• SMILES: c1([P+](c2ccccc2)(c2ccccc2)c2ccccc2)ccccc1.N#CC.N#CC.Cl[Zr](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: 9.5282 ± 0.0012 Å
• b: 19.366 ± 0.002 Å
• c: 14.9522 ± 0.0018 Å
• α: 90°
• β: 98.159 ± 0.002°
• γ: 90°
• Cell volume: 2731.1 ± 0.6 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 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 all reflections: 0.0919
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.0931
• Weighted residual factors for all reflections included in the refinement: 0.1085
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No