Information card for entry 7001520

Structure parameters

• Formula: C70 H120 Ba5 O20
• Calculated formula: C70 H120 Ba5 O20
• SMILES: [Ba]12345([O]678(C)[Ba]9%10%11([O]1(C)[Ba]1%127([O]%11([Ba]7%118([O]%10([Ba]86([O]29C)([O]7c2c(cc(cc2C)C)C)([O]3c2c(cc(cc2C)C)C)[O](C)CC[O]8C)C)([O]1c1c(cc(cc1C)C)C)[O](C)CC[O]%11C)C)([O]4c1c(cc(cc1C)C)C)[O](C)CC[O]%12C)Oc1c(cc(cc1C)C)C)[O](C)CC[O]5C.O(C)CCOC
• 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: 13.3157 ± 0.0003 Å
• b: 14.4496 ± 0.0004 Å
• c: 22.706 ± 0.0005 Å
• α: 95.015 ± 0.001°
• β: 106.016 ± 0.001°
• γ: 97.745 ± 0.001°
• Cell volume: 4125.14 ± 0.18 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.1072
• Residual factor for significantly intense reflections: 0.0545
• Weighted residual factors for significantly intense reflections: 0.115
• Weighted residual factors for all reflections included in the refinement: 0.1367
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No