Information card for entry 7014688

Structure parameters

• Formula: C42 H50 N4 V2
• Calculated formula: C42 H50 N4 V2
• SMILES: c1(c(C)cccc1C)N1[V]234567[N](=C(C=C1C)C)[c]18[c]9([V]%10%11%12%131(N(c1c(C)cccc1C)C(=CC(=[N]%10[c]12[c]3(C)[cH]4[cH]5[cH]6[c]71C)C)C)[cH]9[cH]%11[cH]%12[c]8%13C)C
• Title of publication: Ligand-controlled synthesis of vanadium(i) β-diketiminates and their catalysis in cyclotrimerization of alkynes.
• Authors of publication: Chang, Kai-Chieh; Lu, Chia-Fu; Wang, Po-Yang; Lu, Duan-Yen; Chen, Hong-Zhang; Kuo, Ting-Shen; Tsai, Yi-Chou
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 10
• Pages of publication: 2324 - 2331
• a: 9.962 ± 0.0002 Å
• b: 11.0806 ± 0.0002 Å
• c: 16.8565 ± 0.0004 Å
• α: 90°
• β: 99.891 ± 0.001°
• γ: 90°
• Cell volume: 1833.05 ± 0.07 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• 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: 0.068
• Residual factor for significantly intense reflections: 0.0508
• Weighted residual factors for significantly intense reflections: 0.1468
• Weighted residual factors for all reflections included in the refinement: 0.1636
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No