Information card for entry 4323065

Structure parameters

• Common name: [ReBr(PTA)2(CO)3]
• Chemical name: [bromo tricarbonyl di(1,3,5-Triaza-7-Phosphaadamantane)rhenium(I)]
• Formula: C15 H24 Br N6 O3 P2 Re
• Calculated formula: C15 H24 Br N6 O3 P2 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: 6.8581 ± 0.0004 Å
• b: 21.9499 ± 0.0012 Å
• c: 13.9526 ± 0.0008 Å
• α: 90°
• β: 94.665 ± 0.001°
• γ: 90°
• Cell volume: 2093.4 ± 0.2 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 7
• 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: 0.036
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for all reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.042
• Goodness-of-fit parameter for significantly intense reflections: 0.89
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MolybdenumKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No