Information card for entry 7243259

Structure parameters

• Chemical name: DL-Asn.H2O2
• Formula: C4 H10 N2 O5
• Calculated formula: C4 H10 N2 O5
• SMILES: C(=O)([O-])C([NH3+])CC(=O)N.OO
• Title of publication: Efficient capturing of hydrogen peroxide in dilute aqueous solution by co-crystallization with amino acids
• Authors of publication: Yamaguchi, Ryota; Tanaka, Rika; Maetani, Mayu; Tabe, Hiroyasu; Yamada, Yusuke
• Journal of publication: CrystEngComm
• Year of publication: 2021
• Journal volume: 23
• Journal issue: 32
• Pages of publication: 5456 - 5462
• a: 4.7744 ± 0.0004 Å
• b: 7.3961 ± 0.0007 Å
• c: 9.8715 ± 0.0006 Å
• α: 90.222 ± 0.005°
• β: 90.124 ± 0.003°
• γ: 101.127 ± 0.006°
• Cell volume: 342.03 ± 0.05 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.043
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.0865
• Weighted residual factors for all reflections included in the refinement: 0.0919
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No