Information card for entry 7233037

Structure parameters

• Formula: C4 H10 N2 O5.786
• Calculated formula: C4 H10 N2 O5.786
• 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: 5.5006 ± 0.0008 Å
• b: 5.8258 ± 0.0008 Å
• c: 6.5611 ± 0.0009 Å
• α: 76.395 ± 0.002°
• β: 67.816 ± 0.002°
• γ: 79.145 ± 0.002°
• Cell volume: 188.07 ± 0.05 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: 0.0412
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.1024
• Weighted residual factors for all reflections included in the refinement: 0.1049
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No