Information card for entry 2311664

Structure parameters

• Formula: C4 H11 N O10
• Calculated formula: C4 H11 N O10
• SMILES: C(=O)(O)C(=O)O.C(=O)(C(=O)[O-])O.[NH4+].O.O
• Title of publication: First experimental charge density study using a Bruker CMOS-type PHOTON 100 detector: the case of ammonium tetraoxalate dihydrate.
• Authors of publication: Jarzembska, Katarzyna N.; Kamiński, Radosław; Dobrzycki, Lukasz; Cyrański, Michał K
• Journal of publication: Acta crystallographica Section B, Structural science, crystal engineering and materials
• Year of publication: 2014
• Journal volume: 70
• Journal issue: Pt 5
• Pages of publication: 847 - 855
• a: 6.2372 ± 0.0004 Å
• b: 7.1935 ± 0.0005 Å
• c: 10.4745 ± 0.0007 Å
• α: 94.5207 ± 0.0018°
• β: 99.8882 ± 0.0018°
• γ: 96.7177 ± 0.0019°
• Cell volume: 457.45 ± 0.05 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0353
• Residual factor for significantly intense reflections: 0.0181
• Weighted residual factors for significantly intense reflections: 0.019
• Weighted residual factors for all reflections included in the refinement: 0.019
• Goodness-of-fit parameter for all reflections included in the refinement: 0.891
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No