Information card for entry 7001516

Structure parameters

• Formula: C52 H84 Ca2 O12
• Calculated formula: C52 H84 Ca2 O12
• SMILES: [Ca]12(Oc3c(cc(cc3C)C)C)([O](c3c(cc(cc3C)C)C)[Ca]3([O]1c1c(cc(cc1C)C)C)(Oc1c(cc(cc1C)C)C)([O](C)CCOC)[O](C)CC[O]3C)([O](C)CCOC)[O](C)CC[O]2C
• 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: 15.865 ± 0.0003 Å
• b: 15.5945 ± 0.0003 Å
• c: 22.0409 ± 0.0004 Å
• α: 90°
• β: 102.197 ± 0.001°
• γ: 90°
• Cell volume: 5329.97 ± 0.17 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0957
• Residual factor for significantly intense reflections: 0.0934
• Weighted residual factors for significantly intense reflections: 0.1603
• Weighted residual factors for all reflections included in the refinement: 0.1612
• Goodness-of-fit parameter for all reflections included in the refinement: 1.365
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No