Information card for entry 4073473

Structure parameters

• Formula: C54 H73 Ca2 Cu O6
• Calculated formula: C54 H73 Ca2 Cu O6
• SMILES: [Cu](c1ccccc1)c1ccccc1.[Ca]12([O]3CCCC3)([O]3CCCC3)([O]3CCCC3)[c]3(ccccc3)[Ca]([O]3CCCC3)([O]3CCCC3)([O]3CCCC3)([c]13ccccc3)[c]12ccccc1
• Title of publication: Syntheses and Structure of the Solvent-Separated Calcium Cuprate [(thf)3Ca(μ-Ph)3Ca(thf)3]+[Ph−Cu−Ph]-
• Authors of publication: Fischer, Reinald; Görls, Helmar; Westerhausen, Matthias
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Journal issue: 14
• Pages of publication: 3269
• a: 22.533 ± 0.0007 Å
• b: 11.2561 ± 0.0004 Å
• c: 20.6374 ± 0.0006 Å
• α: 90°
• β: 91.917 ± 0.002°
• γ: 90°
• Cell volume: 5231.4 ± 0.3 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.09
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for significantly intense reflections: 0.1136
• Weighted residual factors for all reflections included in the refinement: 0.1316
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No