Information card for entry 7233038

Structure parameters

• Formula: C6 H14 N2 O6
• Calculated formula: C6 H14 N2 O6
• 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: 7.439 ± 0.002 Å
• b: 8.215 ± 0.002 Å
• c: 8.298 ± 0.002 Å
• α: 97.332 ± 0.004°
• β: 104.578 ± 0.004°
• γ: 104.053 ± 0.004°
• Cell volume: 466.4 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.067
• Residual factor for significantly intense reflections: 0.0555
• Weighted residual factors for significantly intense reflections: 0.1517
• Weighted residual factors for all reflections included in the refinement: 0.1594
• Goodness-of-fit parameter for all reflections included in the refinement: 1.109
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No