Information card for entry 2218281

Structure parameters

• Chemical name: 1,4,8,11-Tetrakis(carboxymethyl)-5,5,7,12,12,14-hexamethyl- 4,11-diaza-1,8-diazoniacyclotetradecane dichloride dihydrate
• Formula: C24 H50 Cl2 N4 O10
• Calculated formula: C24 H50 Cl2 N4 O10
• SMILES: C1[NH+]([C@@H](CC(C)(C)N(CC[NH+]([C@H](CC(C)(C)N(C1)CC(=O)O)C)CC(=O)O)CC(=O)O)C)CC(=O)O.[Cl-].O.[Cl-].O
• Title of publication: 1,4,8,11-Tetrakis(carboxymethyl)-5,5,7,12,12,14-hexamethyl-4,11-diaza-1,8-diazoniacyclotetradecane dichloride dihydrate
• Authors of publication: Wang, Shi-Fan; Liu, Hai-Qing; Yao, Xue-Mei; Yang, Kai; Li, Xiao-Hong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 5
• Pages of publication: o885
• a: 9.977 ± 0.005 Å
• b: 13.475 ± 0.007 Å
• c: 11.572 ± 0.006 Å
• α: 90°
• β: 104.22 ± 0.009°
• γ: 90°
• Cell volume: 1508.1 ± 1.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0808
• Residual factor for significantly intense reflections: 0.0558
• Weighted residual factors for significantly intense reflections: 0.1292
• Weighted residual factors for all reflections included in the refinement: 0.1407
• Goodness-of-fit parameter for all reflections included in the refinement: 0.985
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes