Information card for entry 7227713

Structure parameters

• Formula: C24 H20 Cl N O4
• Calculated formula: C24 H20 Cl N O4
• SMILES: Clc1ccc(cc1)C[C@H](NC(=O)OCC1c2ccccc2c2c1cccc2)C(=O)O
• Title of publication: Halogen bonding modulates hydrogel formation from Fmoc amino acids
• Authors of publication: Pizzi, A.; Lascialfari, L.; Demitri, N.; Bertolani, A.; Maiolo, D.; Carretti, E.; Metrangolo, P.
• Journal of publication: CrystEngComm
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 14
• Pages of publication: 1870
• a: 13.168 ± 0.003 Å
• b: 4.839 ± 0.001 Å
• c: 17.4 ± 0.004 Å
• α: 90°
• β: 111.41 ± 0.03°
• γ: 90°
• Cell volume: 1032.2 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1171
• Residual factor for significantly intense reflections: 0.0665
• Weighted residual factors for significantly intense reflections: 0.1645
• Weighted residual factors for all reflections included in the refinement: 0.1977
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.7 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No