Information card for entry 4112076

Structure parameters

• Formula: C42 H66 Ca2
• Calculated formula: C42 H66 Ca2
• SMILES: [Ca]123456789%10%11([c]%12([c]1([c]2([c]3([cH]4%12)C(C)C)C(C)C)C(C)C)C(C)C)[CH]12[CH]35[Ca]45%12%13%14%15%16%17%181([c]1([c]4([c]5([c]%17([cH]%121)C(C)C)C(C)C)C(C)C)C(C)C)[CH]63[CH]%11%13[CH]7%14[CH]8%15[CH]9%16[CH]%10%182
• Title of publication: Calcium, Strontium, Barium, and Ytterbium Complexes with Cyclooctatetraenyl or Cyclononatetraenyl Ligands1
• Authors of publication: Marc D. Walter; Gotthelf Wolmershäuser; Helmut Sitzmann
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2005
• Journal volume: 127
• Pages of publication: 17494 - 17503
• a: 9.6021 ± 0.0008 Å
• b: 26.5918 ± 0.0015 Å
• c: 16.0383 ± 0.0011 Å
• α: 90°
• β: 101.673 ± 0.009°
• γ: 90°
• Cell volume: 4010.5 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• 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: 0.0935
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.1028
• Weighted residual factors for all reflections included in the refinement: 0.1149
• Goodness-of-fit parameter for all reflections included in the refinement: 0.838
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No