Information card for entry 7701539

Structure parameters

• Formula: C9 H13 N2 Na O2
• Calculated formula: C9 H13 N2 Na O2
• SMILES: C(=O)([C@H](CC(C)C)n1ccnc1)[O-].[Na+]
• Title of publication: Synthesis and structural characterization of homochiral coordination polymers with imidazole-based monocarboxylate ligands.
• Authors of publication: Borrego, Elena; Nicasio, Antonio I.; Álvarez, Eleuterio; Montilla, Francisco; Córdoba, José Manuel; Galindo, Agustín
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2019
• Journal volume: 48
• Journal issue: 24
• Pages of publication: 8731 - 8739
• a: 8.9371 ± 0.0016 Å
• b: 5.9272 ± 0.0014 Å
• c: 10.126 ± 0.002 Å
• α: 90°
• β: 100.986 ± 0.01°
• γ: 90°
• Cell volume: 526.56 ± 0.19 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 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: 0.026
• Residual factor for significantly intense reflections: 0.0242
• Weighted residual factors for significantly intense reflections: 0.0636
• Weighted residual factors for all reflections included in the refinement: 0.0647
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No