Information card for entry 2312745

Structure parameters

• Chemical name: Aquabis{2-[(naphthalen-2-ylmethyl)amino]-3-phenylpropanoato-κ<i>O</i>}zinc(II)
• Formula: C40 H38 N2 O5 Zn
• Calculated formula: C40 H38 N2 O5 Zn
• SMILES: [Zn]12(OC(=O)[C@@H]([NH]1Cc1cc3ccccc3cc1)Cc1ccccc1)([OH2])OC(=O)[C@@H]([NH]2Cc1cc2ccccc2cc1)Cc1ccccc1.[Zn]12(OC(=O)[C@H]([NH]1Cc1cc3ccccc3cc1)Cc1ccccc1)([OH2])OC(=O)[C@H]([NH]2Cc1cc2ccccc2cc1)Cc1ccccc1
• Title of publication: Conformational versatility among crystalline solids of L-phenylalanine derivatives.
• Authors of publication: Movilla, Federico; Rey, Juan Manuel; López Borda, María Del Rosario; Di Salvo, Florencia
• Journal of publication: Acta crystallographica. Section C, Structural chemistry
• Year of publication: 2025
• Journal volume: 81
• Journal issue: 2
• a: 11.56 ± 0.011 Å
• b: 7.91 ± 0.0012 Å
• c: 36.46 ± 0.014 Å
• α: 90°
• β: 95.156 ± 0.014°
• γ: 90°
• Cell volume: 3320 ± 3 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 5
• 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: 0.0336
• Residual factor for significantly intense reflections: 0.0327
• Weighted residual factors for significantly intense reflections: 0.0853
• Weighted residual factors for all reflections included in the refinement: 0.0858
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.67019 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes