Information card for entry 4123369

Structure parameters

• Common name: RecPGA 100k
• Formula: C5 H7 N O3
• Calculated formula: C5 H7 N O3
• SMILES: O=C1NC(C(=O)O)CC1
• Title of publication: Perpetually self-propelling chiral single crystals.
• Authors of publication: Panda, Manas K.; Runčevski, Tomče; Husain, Ahmad; Dinnebier, Robert E.; Naumov, Panče
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 5
• Pages of publication: 1895 - 1902
• a: 7.8818 ± 0.0014 Å
• b: 8.7859 ± 0.0015 Å
• c: 8.9967 ± 0.0016 Å
• α: 90°
• β: 115.426 ± 0.002°
• γ: 90°
• Cell volume: 562.67 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0359
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.0942
• Weighted residual factors for all reflections included in the refinement: 0.0957
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No