Information card for entry 1550054

Structure parameters

• Formula: C54 H92 N2 O6 V
• Calculated formula: C54 H92 N2 O6 V
• SMILES: [V]123(Oc4ccccc4O1)(Oc1ccccc1O2)Oc1ccccc1O3.[NH+](CCCCCC)(CCCCCC)CCCCCC.[NH+](CCCCCC)(CCCCCC)CCCCCC
• Title of publication: Counterion Influence on Dynamic Spin Properties in a V(IV) Complex
• Authors of publication: Lin, Chun-Yi; Ngendahimana, Thacien; Eaton, Gareth; Eaton, Sandra S.; Zadrozny, Joseph
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 21.013 ± 0.005 Å
• b: 23.356 ± 0.006 Å
• c: 15.4 ± 0.003 Å
• α: 90°
• β: 132.546 ± 0.006°
• γ: 90°
• Cell volume: 5568 ± 2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100.37 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0848
• Residual factor for significantly intense reflections: 0.0696
• Weighted residual factors for significantly intense reflections: 0.1624
• Weighted residual factors for all reflections included in the refinement: 0.1717
• Goodness-of-fit parameter for all reflections included in the refinement: 1.15
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No