Information card for entry 1569561

Structure parameters

• Chemical name: 5-(2-hydroxy-5-methoxy-2,7-dimethyl-2,3-dihydro-1H-inden-1-ylidene)-1,3-dimethylpyrimidine-2,4,6(1H,3H,5H)-trione
• Formula: C18 H20 N2 O5
• Calculated formula: C18 H20 N2 O5
• Title of publication: A visible-light-driven molecular motor based on barbituric acid.
• Authors of publication: Kuntze, Kim; Pooler, Daisy R. S.; Di Donato, Mariangela; Hilbers, Michiel F.; van der Meulen, Pieter; Buma, Wybren Jan; Priimagi, Arri; Feringa, Ben L.; Crespi, Stefano
• Journal of publication: Chemical science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 32
• Pages of publication: 8458 - 8465
• a: 10.1319 ± 0.0007 Å
• b: 25.5792 ± 0.0018 Å
• c: 12.5674 ± 0.0009 Å
• α: 90°
• β: 90.459 ± 0.002°
• γ: 90°
• Cell volume: 3256.9 ± 0.4 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0449
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for significantly intense reflections: 0.0834
• Weighted residual factors for all reflections included in the refinement: 0.0853
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No