Information card for entry 2010886

Structure parameters

• Formula: C12 H17 Na O6
• Calculated formula: C12 H17 Na O6
• SMILES: C(=O)([O-])C1CC1.[Na+].O=C(C1CC1)O.C(=O)(C1CC1)O
• Title of publication: Sodium dihydrogen tris(cyclopropanecarboxylate)
• Authors of publication: Muir, Kenneth W.; Macdonald, Alistair; Murray, Alistair; Macdonald, Allison
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 5
• Pages of publication: 534 - 535
• a: 12.3629 ± 0.0007 Å
• b: 6.7768 ± 0.0004 Å
• c: 16.9374 ± 0.0012 Å
• α: 90°
• β: 101.151 ± 0.006°
• γ: 90°
• Cell volume: 1392.24 ± 0.15 ų
• Cell temperature: 294 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for all reflections included in the refinement: 0.125
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes