Information card for entry 2201915

Structure parameters

• Common name: Ethylenediammonium bis(hydrogen cineolate) dihydrate
• Chemical name: Ethylenediammonium bis(tetrahydro-2,6,6-trimethyl-1,4-pyran-2-carboxylate- 5-carboxylic acid) dihydrate
• Formula: C22 H44 N2 O12
• Calculated formula: C22 H44 N2 O12
• SMILES: [C@]1(CC[C@@H](C(O1)(C)C)C(=O)O)(C)C(=O)[O-].C([NH3+])C[NH3+].O.[C@@]1(CC[C@H](C(O1)(C)C)C(=O)O)(C)C(=O)[O-].O
• Title of publication: Ethylenediammonium bis(2-carboxylato-3,4,5,6-tetrahydro-2,6,6-trimethyl-2<i>H</i>-pyran-5-carboxylic acid) dihydrate [ethylenediammonium bis(hydrogen cineolate) dihydrate]
• Authors of publication: Barnes, John C.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 5
• Pages of publication: o731 - o733
• a: 26.5948 ± 0.0014 Å
• b: 7.9327 ± 0.0004 Å
• c: 12.848 ± 0.0009 Å
• α: 90°
• β: 102.938 ± 0.002°
• γ: 90°
• Cell volume: 2641.7 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0878
• Residual factor for significantly intense reflections: 0.0495
• Weighted residual factors for significantly intense reflections: 0.1001
• Weighted residual factors for all reflections included in the refinement: 0.1135
• Goodness-of-fit parameter for all reflections included in the refinement: 0.98
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes