Information card for entry 7242591

Structure parameters

• Formula: C22 H34.5 N5.5 O7 S2
• Calculated formula: C22 H34.5 N5.5 O7 S2
• SMILES: S(C(=[NH+]C(C)C)NC(C)C)CC(=O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)[O-])COC(=O)C.N#CC.N#CC.O
• Title of publication: Influence of intermolecular interactions and crystal structure on desolvation mechanisms of solvates
• Authors of publication: Liu, Wanying; Hou, Baohong; Huang, Xin; Zong, Shuyi; Zheng, Zhixin; Li, Shuyu; Zhao, Bugui; Liu, Songqiang; Zhou, Lina; Hao, Hongxun
• Journal of publication: CrystEngComm
• Year of publication: 2021
• Journal volume: 23
• Journal issue: 19
• Pages of publication: 3557 - 3568
• a: 14.406 ± 0.003 Å
• b: 16.682 ± 0.003 Å
• c: 25.02 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6013 ± 2 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133.15 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0488
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.1222
• Weighted residual factors for all reflections included in the refinement: 0.1241
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No