Information card for entry 2236013

Structure parameters

• Chemical name: Bis(adamantan-1-aminium) hydrogen phosphate fumaric acid sesquisolvate
• Formula: C52 H86 N4 O20 P2
• Calculated formula: C52 H86 N4 O20 P2
• SMILES: C(=O)(/C=C/C(=O)O)O.C(=O)(O)/C=C/C(=O)O.OP(=O)([O-])[O-].C12(CC3CC(C1)CC(C3)C2)[NH3+].C12(CC3CC(C1)CC(C3)C2)[NH3+].C(=O)(/C=C/C(=O)O)O.OP(=O)([O-])[O-].C12(CC3CC(C1)CC(C3)C2)[NH3+].C12(CC3CC(C1)CC(C3)C2)[NH3+]
• Title of publication: Bis(adamantan-1-aminium) hydrogen phosphate fumaric acid sesquisolvate
• Authors of publication: Mrad, Mohamed Lahbib; Zeller, Matthias; Hernandez, Kristen J.; Rzaigui, Mohamed; Ben Nasr, Cherif
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 8
• Pages of publication: o2531 - o2532
• a: 12.7555 ± 0.0016 Å
• b: 11.185 ± 0.0014 Å
• c: 20.251 ± 0.002 Å
• α: 90°
• β: 105.795 ± 0.002°
• γ: 90°
• Cell volume: 2780.1 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.053
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.1055
• Weighted residual factors for all reflections included in the refinement: 0.1133
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes