Information card for entry 1519960

Structure parameters

• Chemical name: adipic acid & hexamethyleneimine
• Formula: C12 H23 N O4
• Calculated formula: C12 H23 N O4
• SMILES: C(=O)(CCCCC(=O)[O-])O.C1CCCCC[NH2+]1
• Title of publication: Hexamethyleneiminium adipate
• Authors of publication: Callear, Samantha K.; Hursthouse, Michael B.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2008
• Pages of publication: 556
• a: 13.8261 ± 0.001 Å
• b: 11.0607 ± 0.001 Å
• c: 9.6798 ± 0.0009 Å
• α: 90°
• β: 115.478 ± 0.007°
• γ: 90°
• Cell volume: 1336.3 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0541
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.0932
• Weighted residual factors for all reflections included in the refinement: 0.0993
• Goodness-of-fit parameter for all reflections included in the refinement: 1.108
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No