Information card for entry 4108229

Structure parameters

• Formula: C16 H22 B2 N2 V
• Calculated formula: C16 H22 B2 N2 V
• SMILES: [V]123456789%10%11[c]%12([cH]1[cH]2[cH]3[cH]4[cH]5%12)B(N(C)C)B([c]16[cH]7[cH]8[cH]9[cH]%10[cH]%111)N(C)C
• 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: 17.62 ± 0.0003 Å
• b: 8.8212 ± 0.0002 Å
• c: 9.8947 ± 0.0002 Å
• α: 90°
• β: 91.371 ± 0.001°
• γ: 90°
• Cell volume: 1537.49 ± 0.05 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.037
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for significantly intense reflections: 0.0918
• Weighted residual factors for all reflections included in the refinement: 0.0958
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No