Information card for entry 7001521

Structure parameters

• Formula: C78 H114 Ba3 O12
• Calculated formula: C78 H114 Ba3 O12
• SMILES: [Ba]1234([O]([Ba]([O]1c1c(cc(cc1C)C)C)([O]2c1c(cc(cc1C)C)C)([O]1CCCC1)([O]1CCCC1)[O]1CCCC1)c1c(cc(cc1C)C)C)[O]([Ba]([O]3c1c(cc(cc1C)C)C)([O]4c1c(cc(cc1C)C)C)([O]1CCCC1)([O]1CCCC1)[O]1CCCC1)c1c(cc(cc1C)C)C
• Title of publication: Metal based synthetic routes to heavy alkaline earth aryloxo complexes involving ligands of moderate steric bulk
• Authors of publication: Deacon, Glen B.; Junk, Peter C.; Moxey, Graeme J.; Guino-o, Marites; Ruhlandt-Senge, Karin
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 25
• Pages of publication: 4878 - 4887
• a: 11.877 ± 0.0006 Å
• b: 12.2084 ± 0.0006 Å
• c: 14.563 ± 0.0007 Å
• α: 109.977 ± 0.001°
• β: 97.964 ± 0.001°
• γ: 97.957 ± 0.001°
• Cell volume: 1925.88 ± 0.17 ų
• Cell temperature: 89 ± 2 K
• Ambient diffraction temperature: 89 ± 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: 0.0425
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for significantly intense reflections: 0.0672
• Weighted residual factors for all reflections included in the refinement: 0.0706
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No