Information card for entry 4323064

Structure parameters

• Common name: [Re(PTA)3(CO)3]PF6
• Chemical name: [tricarbonyl-tri(1,3,5-Triaza-7-Phosphaadamantane)rhenium(I)] hexafluorophosphate
• Formula: C23 H39 F6 N10 O3 P4 Re
• Calculated formula: C23 H39 F6 N10 O3 P4 Re
• Title of publication: Novel Coordination Behavior of fac-[ReBr3(CO)3]2- with 1,3,5-Triaza-7-phosphaadamantane (PTA). Systematic Investigation on Stepwise Replacement of the Halides by PTA Ligand. Phase Transfer Studies and X-ray Crystal Structure of [NEt4][ReBr2((PTA)(CO)3], [ReBr(PTA)2(CO)3], and [Re(PTA)3(CO)3]PF6
• Authors of publication: Roger Schibli; Kattesh V. Katti; Wynn A. Volkert; Charles L. Barnes
• Journal of publication: Inorganic Chemistry
• Year of publication: 1998
• Journal volume: 37
• Pages of publication: 5306 - 5312
• a: 9.3842 ± 0.0005 Å
• b: 13.5797 ± 0.0007 Å
• c: 13.9499 ± 0.0007 Å
• α: 105.591 ± 0.001°
• β: 91.856 ± 0.001°
• γ: 107.019 ± 0.001°
• Cell volume: 1625.36 ± 0.15 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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: 0.051
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for all reflections: 0.062
• Weighted residual factors for significantly intense reflections: 0.062
• Goodness-of-fit parameter for significantly intense reflections: 1.22
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MolybdenumKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No