Information card for entry 7233040

Structure parameters

• Formula: C6 H12 N2 O4
• Calculated formula: C6 H12 N2 O4
• Title of publication: Cyclic dipeptide peroxosolvates: first direct evidence for hydrogen bonding between hydrogen peroxide and a peptide backbone
• Authors of publication: Churakov, Andrei V.; Grishanov, Dmitry A.; Medvedev, Alexander G.; Mikhaylov, Alexey A.; Tripol'skaya, Tatiana A.; Vener, Mikhail V.; Navasardyan, Mger A.; Lev, Ovadia; Prikhodchenko, Petr V.
• Journal of publication: CrystEngComm
• Year of publication: 2019
• Journal volume: 21
• Journal issue: 33
• Pages of publication: 4961
• a: 8.2527 ± 0.0013 Å
• b: 6.6341 ± 0.001 Å
• c: 15.034 ± 0.002 Å
• α: 90°
• β: 99.847 ± 0.002°
• γ: 90°
• Cell volume: 811 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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: 0.0382
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.1012
• Weighted residual factors for all reflections included in the refinement: 0.1046
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No