Information card for entry 4108230

Structure parameters

• Formula: C52 H76 Li4 O7 V2
• Calculated formula: C52 H76 Li4 O7 V2
• SMILES: [V]123456789%10%11[c]%12%13%14([Li]([c]%15%16%17[cH]%18[V]%19%20%21%22%23%24%25%26%15([c]%15([Li]%12([O]%12CCCC%12)[O]%12CCCC%12)([Li]%13%16[O]%12CCCC%12)[cH]%19[cH]%20[cH]%21[cH]%22[cH]%23%15)[cH]%18[cH]%24[cH]%25[cH]%17%26)[c]%126([Li]([O]6CCCC6)([O]6CCCC6)[O]6CCCC6)[cH]7[cH]8[cH]9[cH]%10[cH]%11%12)[cH]1[cH]2[cH]3[cH]4[cH]5%14.O1CCCC1
• Title of publication: Synthesis, Reactivity, and Electronic Structure of [n]Vanadoarenophanes: An Experimental and Theoretical Study
• Authors of publication: Holger Braunschweig; Martin Kaupp; Christopher J. Adams; Thomas Kupfer; Krzysztof Radacki; Sandra Schinzel
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 11376 - 11393
• a: 10.1225 ± 0.0007 Å
• b: 12.487 ± 0.0008 Å
• c: 19.2872 ± 0.0012 Å
• α: 93.159 ± 0.004°
• β: 90.694 ± 0.004°
• γ: 93.629 ± 0.004°
• Cell volume: 2429 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1143
• Residual factor for significantly intense reflections: 0.0688
• Weighted residual factors for significantly intense reflections: 0.1456
• Weighted residual factors for all reflections included in the refinement: 0.1695
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No