Information card for entry 7053549

Structure parameters

• Formula: C14 H15 N O5
• Calculated formula: C14 H15 N O5
• SMILES: [NH2+](Cc1c(O)ccc2c(cc(=O)oc12)C)[C@@H](C)C(=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: 5.3583 ± 0.0005 Å
• b: 5.8497 ± 0.0006 Å
• c: 10.4352 ± 0.001 Å
• α: 88.144 ± 0.002°
• β: 75.461 ± 0.002°
• γ: 82.331 ± 0.002°
• Cell volume: 313.78 ± 0.05 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0398
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.1007
• Weighted residual factors for all reflections included in the refinement: 0.1018
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No