Information card for entry 1561102

Structure parameters

• Formula: C56 H45 N4 O8.5 Ti0.5
• Calculated formula: C56 H45 N4 O8.5 Ti0.5
• Title of publication: Broad-band spectroscopy of a vanadyl porphyrin: a model electronuclear spin qudit
• Authors of publication: Gimeno, Ignacio; Urtizberea, Ainhoa; Román-Roche, Juan; Zueco, David; Camón, Agustín; Alonso, Pablo J.; Roubeau, Olivier; Luis, Fernando
• Journal of publication: Chemical Science
• Year of publication: 2021
• Journal volume: 12
• Journal issue: 15
• Pages of publication: 5621 - 5630
• a: 9.4036 ± 0.0014 Å
• b: 10.8957 ± 0.0013 Å
• c: 22.319 ± 0.003 Å
• α: 90°
• β: 90.524 ± 0.013°
• γ: 90°
• Cell volume: 2286.7 ± 0.5 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• 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: 0.1054
• Residual factor for significantly intense reflections: 0.0672
• Weighted residual factors for significantly intense reflections: 0.1724
• Weighted residual factors for all reflections included in the refinement: 0.2071
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No