Information card for entry 2222117

Structure parameters

• Chemical name: [1-(1-Adamantylamino)ethylidene]oxonium methanesulfonate
• Formula: C13 H23 N O4 S
• Calculated formula: C13 H23 N O4 S
• SMILES: C12(CC3CC(C2)CC(C1)C3)[NH+]=C(C)O.S(=O)(=O)([O-])C
• Title of publication: [1-(1-Adamantylamino)ethylidene]oxonium methanesulfonate
• Authors of publication: Vícha, Robert; Nečas, Marek; Kozubková, Zuzana; Potáček, Milan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 6
• Pages of publication: o1307
• a: 12.9848 ± 0.0007 Å
• b: 11.2625 ± 0.0006 Å
• c: 19.0037 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2779.1 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0454
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.0913
• Weighted residual factors for all reflections included in the refinement: 0.1017
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes