Information card for entry 4319056

Structure parameters

• Common name: Ba-K-PSi(iPr)3-Li-OSiMe3
• Formula: C74 H160 Ba K6 Li6 O2 P6 Si8
• Calculated formula: C74 H160 Ba K6 Li6 O2 P6 Si8
• SMILES: [Ba]1234([P]5([Si](C(C)C)(C(C)C)C(C)C)[Li]6[P]2([Si](C(C)C)(C(C)C)C(C)C)[Li]27[P]1([Si](C(C)C)(C(C)C)C(C)C)[Li]57[O]62[Si](C)(C)C)[P]1([Si](C(C)C)(C(C)C)C(C)C)[Li]2[P]4([Si](C(C)C)(C(C)C)C(C)C)[Li]45[P]3([Si](C(C)C)(C(C)C)C(C)C)[Li]15[O]24[Si](C)(C)C.[K+].[K+].[K+].[K+].[K+].c1(ccccc1)C.[K+].c1(ccccc1)C
• Title of publication: Cage Compounds of Heterotrimetallic Mixed Phosphanediide/Silanolate Aggregates with an Alkaline Earth Metal-Centered Phosphorus Octahedron
• Authors of publication: Matthias Westerhausen; Sabine Weinrich; Gernot Kramer; Holger Piotrowski
• Journal of publication: Inorganic Chemistry
• Year of publication: 2002
• Journal volume: 41
• Pages of publication: 7072 - 7076
• a: 18.6791 ± 0.0012 Å
• b: 16.0693 ± 0.0008 Å
• c: 17.7442 ± 0.0011 Å
• α: 90°
• β: 90.904 ± 0.008°
• γ: 90°
• Cell volume: 5325.4 ± 0.5 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0508
• Residual factor for significantly intense reflections: 0.0307
• Weighted residual factors for significantly intense reflections: 0.0619
• Weighted residual factors for all reflections included in the refinement: 0.0657
• Goodness-of-fit parameter for all reflections included in the refinement: 0.903
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No