Information card for entry 2311097

Structure parameters

• Formula: C18 H16 N2 O6 S2
• Calculated formula: C18 H16 N2 O6 S2
• SMILES: S1[C@@]23N(C(=O)[C@@]4(S1)N(C2=O)[C@H]1[C@H](C4)C(=O)C=C[C@@H]1O)[C@H]1[C@H](C3)C(=O)C=C[C@@H]1O
• Title of publication: Reducing dynamical electron scattering reveals hydrogen atoms
• Authors of publication: Clabbers, Max T. B.; Gruene, Tim; van Genderen, Eric; Abrahams, Jan Pieter
• Journal of publication: Acta Crystallographica Section A
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 1
• Pages of publication: 82 - 93
• a: 10.996 ± 0.002 Å
• b: 12.452 ± 0.002 Å
• c: 13.218 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1809.8 ± 0.6 ų
• Cell temperature: 77 K
• Ambient diffraction temperature: 77 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1721
• Residual factor for significantly intense reflections: 0.1543
• Weighted residual factors for significantly intense reflections: 0.376
• Weighted residual factors for all reflections included in the refinement: 0.3896
• Goodness-of-fit parameter for all reflections included in the refinement: 1.109
• Diffraction radiation wavelength: 0.02508 Å
• Diffraction radiation type: Electrondiffraction
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes