Information card for entry 2108143

Structure parameters

• Formula: C28 H38 N4 O4 S2
• Calculated formula: C28 H38 N4 O4 S2
• Title of publication: When combined X-ray and polarized neutron diffraction data challenge high-level calculations: spin-resolved electron density of an organic radical
• Authors of publication: Voufack, Ariste Bolivard; Claiser, Nicolas; Lecomte, Claude; Pillet, Sébastien; Pontillon, Yves; Gillon, Béatrice; Yan, Zeyin; Gillet, Jean-Michel; Marazzi, Marco; Genoni, Alessandro; Souhassou, Mohamed
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 4
• Pages of publication: 544 - 549
• a: 9.34 Å
• b: 19.482 Å
• c: 8.634 Å
• α: 90°
• β: 115.13°
• γ: 90°
• Cell volume: 1422.35 ų
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes