Information card for entry 7132778

Structure parameters

• Formula: C18 H14 Ca F9 N3 O8
• Calculated formula: C18 H14 Ca F9 N3 O8
• Title of publication: Synthesis of sydnonimines from sydnones and their use for bioorthogonal release of isocyanates in cells.
• Authors of publication: Baudet, Judith; Lesur, Emilie; Ribéraud, Maxime; Chevalier, Arnaud; D'Anfray, Timothée; Thuéry, Pierre; Audisio, Davide; Taran, Frédéric
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2024
• Journal volume: 60
• Journal issue: 27
• Pages of publication: 3657 - 3660
• a: 24.1213 ± 0.0014 Å
• b: 8.1633 ± 0.0004 Å
• c: 24.2668 ± 0.0017 Å
• α: 90°
• β: 98.981 ± 0.002°
• γ: 90°
• Cell volume: 4719.8 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0893
• Residual factor for significantly intense reflections: 0.0825
• Weighted residual factors for significantly intense reflections: 0.2352
• Weighted residual factors for all reflections included in the refinement: 0.2414
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No