Information card for entry 7241416

Structure parameters

• Common name: Boc-Gly-Aib-OMe
• Formula: C12 H22 N2 O5
• Calculated formula: C12 H22 N2 O5
• SMILES: O=C(NC(C(=O)OC)(C)C)CNC(=O)OC(C)(C)C
• Title of publication: A new dipeptide as selective gelator of Cu(II), Zn(II), Pb(II)
• Authors of publication: Kumar, Santosh; Nandi, Sujay; Suman, Saurav; Haldar, Debasish
• Journal of publication: CrystEngComm
• Year of publication: 2020
• a: 11.6077 ± 0.0004 Å
• b: 5.8948 ± 0.0002 Å
• c: 23.3133 ± 0.001 Å
• α: 90°
• β: 100.55 ± 0.004°
• γ: 90°
• Cell volume: 1568.25 ± 0.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293.15 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: 0.0618
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.1188
• Weighted residual factors for all reflections included in the refinement: 0.1307
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No