Information card for entry 7032940

Structure parameters

• Formula: C31.5 H44 Cl3 N O2 V
• Calculated formula: C31.5 H44 Cl3 N O2 V
• SMILES: [V]12(Cl)(Cl)(Cl)N(c3c(O1)c(cc(c3)C(C)(C)C)C(C)(C)C)c1c(O2)c(cc(c1)C(C)(C)C)C(C)(C)C.c1(ccccc1)C
• Title of publication: Metal effects on ligand non-innocence in Group 5 complexes of the redox-active [ONO] pincer ligand.
• Authors of publication: Hananouchi, Steven; Krull, Brandon T.; Ziller, Joseph W.; Furche, Filipp; Heyduk, Alan F.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 48
• Pages of publication: 17991 - 18000
• a: 9.5015 ± 0.0008 Å
• b: 22.5812 ± 0.0019 Å
• c: 31.221 ± 0.003 Å
• α: 90°
• β: 91.0821 ± 0.0014°
• γ: 90°
• Cell volume: 6697.4 ± 1 ų
• Cell temperature: 143 ± 2 K
• Ambient diffraction temperature: 143 ± 2 K
• Number of distinct elements: 6
• 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: 0.1041
• Residual factor for significantly intense reflections: 0.059
• Weighted residual factors for significantly intense reflections: 0.1124
• Weighted residual factors for all reflections included in the refinement: 0.1287
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No