Information card for entry 2019937

Structure parameters

• Chemical name: Di-μ-aqua-bis[tetraaquasodium(I)] bis[4-(2,4,6-triisopropylbenzoyl)benzoate] dihydrate
• Formula: C46 H78 Na2 O18
• Calculated formula: C46 H78 Na2 O18
• SMILES: c1c(c(C(=O)c2ccc(cc2)C(=O)[O-])c(cc1C(C)C)C(C)C)C(C)C.c1c(c(C(=O)c2ccc(cc2)C(=O)[O-])c(cc1C(C)C)C(C)C)C(C)C.[Na]1([OH2])([OH2])([OH2])([OH2])[OH2][Na]([OH2])([OH2])([OH2])([OH2])[OH2]1.O.O
• Title of publication: The crystal and molecular structure of sodium 4-(2,4,6-triisopropylbenzoyl)benzoate in terms of the photochemical behaviour of the anion
• Authors of publication: Konieczny, Krzysztof; Bakowicz, Julia; Turowska-Tyrk, Ilona
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 5
• Pages of publication: 410 - 414
• a: 6.1299 ± 0.0006 Å
• b: 8.7431 ± 0.0009 Å
• c: 26.054 ± 0.003 Å
• α: 91.701 ± 0.008°
• β: 91.617 ± 0.008°
• γ: 106.471 ± 0.009°
• Cell volume: 1337.5 ± 0.3 ų
• Cell temperature: 299 ± 2 K
• Ambient diffraction temperature: 299 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1505
• Residual factor for significantly intense reflections: 0.0787
• Weighted residual factors for significantly intense reflections: 0.1383
• Weighted residual factors for all reflections included in the refinement: 0.1629
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes