Information card for entry 7218099

Structure parameters

• Chemical name: (4Z,4'E,4"E)-4,4',4"-(((nitrilotris(ethane-2,1-diyl)tris (azanediyl))tris(methanylylidene))tris(3-methyl-1-(p-tolyl)- 1H-pyrazol-5(4H)-one
• Formula: C42 H48 N10 O3
• Calculated formula: C42 H48 N10 O3
• SMILES: N1(N=C(/C(C1=O)=C/NCCN(CCN/C=C1/C(=NN(C1=O)c1ccc(cc1)C)C)CCN/C=C1/C(=NN(C1=O)c1ccc(cc1)C)C)C)c1ccc(cc1)C
• Title of publication: C3 Symmetric vanadium(III) complexes with O,N-chelating hexadentate tripodal ligands of pyrazolone
• Authors of publication: Jadeja, Rajendrasinh; Parihar, Sanjay; Gupta, Vivek
• Journal of publication: RSC Adv.
• Year of publication: 2014
• a: 10.5266 ± 0.0005 Å
• b: 13.6775 ± 0.0007 Å
• c: 14.9717 ± 0.0006 Å
• α: 65.299 ± 0.004°
• β: 89.444 ± 0.005°
• γ: 84.799 ± 0.005°
• Cell volume: 1949.35 ± 0.17 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.141
• Residual factor for significantly intense reflections: 0.0595
• Weighted residual factors for significantly intense reflections: 0.1038
• Weighted residual factors for all reflections included in the refinement: 0.1335
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No