Information card for entry 2206381

Structure parameters

• Chemical name: 1,4,8,11-Tetrakis(carboxymethyl)-5,5,7,12,12,14-hexamethyl-1,4,8,11- tetraazoniacyclotetradecane tetrachloride octahydrate
• Formula: C24 H64 Cl4 N4 O16
• Calculated formula: C24 H64 Cl4 N4 O16
• SMILES: C(=O)(C[NH+]1C(C)(C)C[C@@H]([NH+](CC[NH+](CC(=O)O)C(C)(C)C[C@H]([NH+](CC1)CC(=O)O)C)CC(=O)O)C)O.[Cl-].[Cl-].O.O.O.O.[Cl-].[Cl-].O.O.O.O
• Title of publication: 1,4,8,11-Tetrakis(carboxymethyl)-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetraazoniacyclotetradecane tetrachloride octahydrate
• Authors of publication: Wang, Shi-Fan; Li, Huan-Qiu; Ruan, Ban-Feng; Zhu, Hai-Liang; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 8
• Pages of publication: o2413 - o2414
• a: 8.6283 ± 0.0003 Å
• b: 10.6995 ± 0.0004 Å
• c: 11.0065 ± 0.0004 Å
• α: 100.161 ± 0.001°
• β: 94.482 ± 0.001°
• γ: 103.168 ± 0.001°
• Cell volume: 966.42 ± 0.06 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.045
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.12
• Weighted residual factors for all reflections included in the refinement: 0.121
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes