Information card for entry 1561101

Structure parameters

• Formula: C56 H46 N4 O8
• Calculated formula: C56 H46 N4 O8
• 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: 9.0183 ± 0.0015 Å
• b: 10.8486 ± 0.0018 Å
• c: 22.331 ± 0.003 Å
• α: 90°
• β: 92.992 ± 0.009°
• γ: 90°
• Cell volume: 2181.8 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.066
• Residual factor for significantly intense reflections: 0.0601
• Weighted residual factors for significantly intense reflections: 0.1536
• Weighted residual factors for all reflections included in the refinement: 0.1573
• Goodness-of-fit parameter for all reflections included in the refinement: 1.132
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No