Information card for entry 8000533

Structure parameters

• Formula: C6 H15 N3 O6
• Calculated formula: C6 H15 N3 O6
• Title of publication: Triglycine (GGG) Adopts a Polyproline II (pPII) Conformation in Its Hydrated Crystal Form: Revealing the Role of Water in Peptide Crystallization.
• Authors of publication: Guo, Mingxia; Rosbottom, Ian; Zhou, Lina; Yong, Chin W.; Zhou, Ling; Yin, Qiuxiang; Todorov, Ilian T.; Errington, Ethan; Heng, Jerry Y. Y.
• Journal of publication: The journal of physical chemistry letters
• Year of publication: 2021
• Journal volume: 12
• Journal issue: 34
• Pages of publication: 8416 - 8422
• a: 21.5256 ± 0.0008 Å
• b: 9.7968 ± 0.0004 Å
• c: 4.7685 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1005.59 ± 0.07 ų
• Cell temperature: 113.15 K
• Ambient diffraction temperature: 113.15 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0492
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.1277
• Weighted residual factors for all reflections included in the refinement: 0.1305
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No