Information card for entry 4109668

Structure parameters

• Formula: C56 H84 Cr2 Li4 O8
• Calculated formula: C56 H84 Cr2 Li4 O8
• SMILES: [Cr]123456789%10%11[c]%12([Li]([O]%13CCCC%13)([O]%13CCCC%13)[O]%13CCCC%13)([Li]%13[c]%147([Li]7[c]%15%16([cH]%17[Cr]%18%19%20%21%22%23%24%25%15([cH]%16[cH]%18[cH]%19[cH]%20[cH]%17%21)[c]%15%137[cH]%22[cH]%23[cH]%24[cH]%25%15)[Li]([O]7CCCC7)([O]7CCCC7)[O]7CCCC7)[cH]8[cH]9[cH]%10[cH]%11%14)[cH]1[cH]2[cH]3[cH]4[cH]5[cH]6%12.O1CCCC1.O1CCCC1
• Title of publication: Ansa [1]Trochrocenophanes and Their Related Unstrained 1,1'-Disubstituted Counterparts: Synthesis and Electronic Structure
• Authors of publication: Holger Braunschweig; Thomas Kupfer; Matthias Lutz; Krzysztof Radacki
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 8893 - 8906
• a: 10.2885 ± 0.0003 Å
• b: 28.3264 ± 0.0009 Å
• c: 18.4643 ± 0.0006 Å
• α: 90°
• β: 94.224 ± 0.002°
• γ: 90°
• Cell volume: 5366.5 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0765
• Residual factor for significantly intense reflections: 0.0675
• Weighted residual factors for significantly intense reflections: 0.1837
• Weighted residual factors for all reflections included in the refinement: 0.2253
• Goodness-of-fit parameter for all reflections included in the refinement: 1.15
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No