Information card for entry 1564607

Structure parameters

• Common name: DES7-21
• Formula: C63 H75 B N8 O4 Zn
• Calculated formula: C63 H75 B N8 O4 Zn
• Title of publication: Chromophore-Radical Excited State Antiferromagnetic Exchange Controls the Sign of Photoinduced Ground State Spin Polarization
• Authors of publication: Kirk, Martin; Shultz, David; Hewitt, Patrick; Stasiw, Daniel; Chen, Ju; van der Est, Art
• Journal of publication: Chemical Science
• Year of publication: 2021
• a: 14.4507 ± 0.0007 Å
• b: 18.2789 ± 0.0007 Å
• c: 22.7894 ± 0.001 Å
• α: 90°
• β: 97.46 ± 0.002°
• γ: 90°
• Cell volume: 5968.7 ± 0.5 ų
• Cell temperature: 110 K
• Ambient diffraction temperature: 110 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1059
• Residual factor for significantly intense reflections: 0.0866
• Weighted residual factors for significantly intense reflections: 0.1891
• Weighted residual factors for all reflections included in the refinement: 0.2017
• Goodness-of-fit parameter for all reflections included in the refinement: 1.121
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No