Information card for entry 2231140

Structure parameters

• Chemical name: Tetrakis(μ-4-<i>tert</i>-butylbenzoato)- κ^3^<i>O</i>:<i>O</i>,<i>O</i>';κ^3^<i>O</i>,<i>O</i>':<i>O</i>'; κ^4^<i>O</i>:<i>O</i>'-bis[aquabis(4-<i>tert</i>-butylbenzoato- κ^2^<i>O</i>,<i>O</i>')(4-<i>tert</i>-butylbenzoic acid-κ<i>O</i>)praseodymium(III)]
• Formula: C88 H110 O18 Pr2
• Calculated formula: C88 H110 O18 Pr2
• SMILES: [Pr]12345([O]=C(O)c6ccc(cc6)C(C)(C)C)(OC(=[O]1)c1ccc(cc1)C(C)(C)C)([O]=C([O]2[Pr]12(OC(=[O]3)c3ccc(cc3)C(C)(C)C)([O]4C(=[O]1)c1ccc(cc1)C(C)(C)C)(OC(=[O]5)c1ccc(cc1)C(C)(C)C)([O]=C(O2)c1ccc(cc1)C(C)(C)C)([O]=C(O)c1ccc(cc1)C(C)(C)C)[OH2])c1ccc(cc1)C(C)(C)C)[OH2]
• Title of publication: Tetrakis(μ-4-<i>tert</i>-butylbenzoato)-κ^3^<i>O</i>:<i>O</i>,<i>O</i>';κ^3^<i>O</i>,<i>O</i>':<i>O</i>';κ^4^<i>O</i>:<i>O</i>'-bis[aquabis(4-<i>tert</i>-butylbenzoato-κ^2^<i>O</i>,<i>O</i>')(4-<i>tert</i>-butylbenzoic acid-κ<i>O</i>)praseodymium(III)]
• Authors of publication: Dai, Jun; Pan, Rong-Kun; Yang, Juan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 8
• Pages of publication: m1160 - m1161
• a: 35.194 ± 0.006 Å
• b: 9.3857 ± 0.0018 Å
• c: 27.956 ± 0.005 Å
• α: 90°
• β: 107.073 ± 0.004°
• γ: 90°
• Cell volume: 8827 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.1102
• Residual factor for significantly intense reflections: 0.0732
• Weighted residual factors for significantly intense reflections: 0.1804
• Weighted residual factors for all reflections included in the refinement: 0.2062
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes