Information card for entry 7053548

Structure parameters

• Formula: C13 H15 N O6
• Calculated formula: C13 H15 N O6
• SMILES: [NH2+](Cc1c(O)ccc2c1oc(=O)cc2C)CC(=O)[O-].O
• Title of publication: Alkali metal ion directed self-assembled Ni(ii) molecular clusters
• Authors of publication: Leong, Wei Lee; Vittal, Jagadese J.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2010
• Journal volume: 34
• Journal issue: 10
• Pages of publication: 2145
• a: 11.6019 ± 0.0013 Å
• b: 15.159 ± 0.002 Å
• c: 7.5024 ± 0.0009 Å
• α: 90°
• β: 103.93 ± 0.003°
• γ: 90°
• Cell volume: 1280.7 ± 0.3 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 4
• 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: 0.1359
• Residual factor for significantly intense reflections: 0.0846
• Weighted residual factors for significantly intense reflections: 0.2103
• Weighted residual factors for all reflections included in the refinement: 0.2384
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No