Information card for entry 7214128

Structure parameters

• Common name: (pa)2(ox)
• Chemical name: 1-propylammonium oxalate
• Formula: C8 H20 N2 O4
• Calculated formula: C8 H20 N2 O4
• SMILES: [NH3+]CCC.CCC[NH3+].C(=O)(C(=O)[O-])[O-]
• Title of publication: Mimicking mineral neogenesis for the clean synthesis of metal‒organic materials from mineral feedstocks: coordination polymers, MOFs and metal oxide separation
• Authors of publication: Qi, Feng; Stein, Robin S.; Friščić, Tomislav
• Journal of publication: Green Chemistry
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 1
• Pages of publication: 121
• a: 11.0906 ± 0.0003 Å
• b: 14.6981 ± 0.0005 Å
• c: 7.6029 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1239.35 ± 0.14 ų
• Cell temperature: 250 ± 2 K
• Ambient diffraction temperature: 250 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.1177
• Residual factor for significantly intense reflections: 0.0807
• Weighted residual factors for significantly intense reflections: 0.2215
• Weighted residual factors for all reflections included in the refinement: 0.2622
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No