Information card for entry 7101336

Structure parameters

• Formula: C27 H24 N3 O4 V
• Calculated formula: C27 H24 N3 O4 V
• SMILES: [V]123(Oc4ccccc4[N]3(c3c(O1)cccc3)c1c(O2)cccc1)(=O)[NH2]c1ccc(cc1)C.N#CC
• Title of publication: Vanadyl C and N-capped tris(phenolate) complexes: influence of pro-catalyst geometry on catalytic activity.
• Authors of publication: Carl Redshaw; Sophie H. Dale; Mark R.J. Elsegood; Damien M. Hamden; Sadahiko Matsuura; Shigekazu Matsui; Michael Rowan
• Journal of publication: Chemical Communications
• Year of publication: 2006
• Journal issue: 31
• a: 9.2526 ± 0.0007 Å
• b: 25.721 ± 0.0018 Å
• c: 9.8995 ± 0.0007 Å
• α: 90°
• β: 90.085 ± 0.002°
• γ: 90°
• Cell volume: 2355.9 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1472
• Residual factor for significantly intense reflections: 0.1423
• Weighted residual factors for significantly intense reflections: 0.377
• Weighted residual factors for all reflections included in the refinement: 0.3814
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.6751 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No