Information card for entry 1512949

Structure parameters

• Formula: C20 H38 Ba O15 Pd
• Calculated formula: C20 H38 Ba O15 Pd
• SMILES: [Ba]1234567([O]=C(O[Pd]([O]1C(=[O]2)C)(OC(=O)C)OC(=O)C)C)([O]1CC[O]3CC[O]4CC[O]5CC[O]6CC[O]7CC1)[OH2]
• Title of publication: Unexpected retention of the Pd-Ba heterobimetallic structure upon Pd(mu-OOCMe)4Ba(HOOCMe)4 to 18-crown-6 attachment
• Authors of publication: Sergei E. Nefedov; Elena V. Kushan; Marina A. Uvarova; Natalia Yu. Kozitsyna; Michael N. Vargaftik; Ilya I. Moiseev
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2013
• Journal volume: 395
• Pages of publication: 104 - 108
• a: 8.563 ± 0.004 Å
• b: 18.336 ± 0.007 Å
• c: 9.128 ± 0.004 Å
• α: 90°
• β: 94.33 ± 0.006°
• γ: 90°
• Cell volume: 1429.1 ± 1.1 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0347
• Residual factor for significantly intense reflections: 0.0273
• Weighted residual factors for significantly intense reflections: 0.0367
• Weighted residual factors for all reflections included in the refinement: 0.0379
• Goodness-of-fit parameter for all reflections included in the refinement: 0.941
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No