Information card for entry 7248341

Structure parameters

• Formula: C14.25 H26 N2 O5.51 S
• Calculated formula: C14.254 H26 N2 O5.508 S
• Title of publication: Thermal fluctuation-induced selective CO2 uptake of seemingly nonporous N,C-protected dipeptide crystals as elucidated by in situ X-ray crystallographic analysis
• Authors of publication: Yamanaka, Kazuaki; Oketani, Ryusei; Mori, Yuya; Sato, Takashi; Tsuzuki, Seiji; Takahashi, Hiroki; Tsue, Hirohito
• Journal of publication: CrystEngComm
• Year of publication: 2024
• Journal volume: 26
• Journal issue: 17
• Pages of publication: 2314 - 2321
• a: 11.239 ± 0.004 Å
• b: 11.239 ± 0.004 Å
• c: 27.0392 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 2957.9 ± 1.5 ų
• Cell temperature: 188 ± 2 K
• Ambient diffraction temperature: 188.15 K
• Number of distinct elements: 5
• Space group number: 170
• Hermann-Mauguin space group symbol: P 65
• Hall space group symbol: P 65
• Residual factor for all reflections: 0.101
• Residual factor for significantly intense reflections: 0.0525
• Weighted residual factors for significantly intense reflections: 0.1424
• Weighted residual factors for all reflections included in the refinement: 0.1886
• Goodness-of-fit parameter for all reflections included in the refinement: 0.8487
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No