Information card for entry 7215672

Structure parameters

• Formula: C9 H12 Cl N5 O4
• Calculated formula: C9 H12 Cl N5 O4
• SMILES: Clc1nc(nc(n1)NCC(=O)OC)NCC(=O)OC
• Title of publication: Coordination polymers based on a glycine-derivative ligand
• Authors of publication: Vilela, Sérgio M. F.; Ananias, Duarte; Silva, Patrícia; Nolasco, Mariela; Carlos, Luís D.; de Zea Bermudez, Verónica; Rocha, João; Tomé, João P. C.; Almeida Paz, Filipe A.
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 35
• Pages of publication: 8119
• a: 7.2191 ± 0.0005 Å
• b: 24.9432 ± 0.0019 Å
• c: 7.4918 ± 0.0005 Å
• α: 90°
• β: 113.281 ± 0.005°
• γ: 90°
• Cell volume: 1239.19 ± 0.16 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0835
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.1101
• Weighted residual factors for all reflections included in the refinement: 0.1275
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No