Information card for entry 4108232

Structure parameters

• Common name: [1]boravanadoarenophan
• Chemical name: [1]boradi-iso-propylaminvanadoarenophan
• Formula: C18 H24 B N V
• Calculated formula: C18 H24 B N V
• SMILES: [V]123456789%10%11[c]%12(B(N(C(C)C)C(C)C)[c]%136[cH]7[cH]8[cH]9[cH]%10[cH]%11%13)[cH]1[cH]2[cH]3[cH]4[cH]5%12
• 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: 6.2221 ± 0.0002 Å
• b: 38.3377 ± 0.0011 Å
• c: 13.3179 ± 0.0004 Å
• α: 90°
• β: 90.42 ± 0.001°
• γ: 90°
• Cell volume: 3176.78 ± 0.17 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: 0.0402
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.0855
• Weighted residual factors for all reflections included in the refinement: 0.0886
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No