Information card for entry 7217991

Structure parameters

• Formula: C7 H10 Cl N5 O5
• Calculated formula: C7 H10 Cl N5 O5
• SMILES: [Cl-].O=c1[nH+]c(nc([nH]1)NCC(=O)O)NCC(=O)O
• 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: 11.2216 ± 0.0003 Å
• b: 15.0063 ± 0.0004 Å
• c: 6.8432 ± 0.0002 Å
• α: 90°
• β: 90.245 ± 0.002°
• γ: 90°
• Cell volume: 1152.35 ± 0.06 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0657
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.0943
• Weighted residual factors for all reflections included in the refinement: 0.1056
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7215671
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No