Information card for entry 2204859

Structure parameters

• Chemical name: 1,4,10,16,21-Pentaaza-7,13,24-triazoniabicyclo[8.8.8]hexacosane monohydrate clathrate trichloride hexahydrate
• Formula: C18 H59 Cl3 N8 O7
• Calculated formula: C18 H59 Cl3 N8 O7
• SMILES: N12CCNCC[NH2+]CCN(CCNCC[NH2+]CC1)CC[NH2+]CCNCC2.[Cl-].[Cl-].[Cl-].O.O.O.O.O.O.O
• Title of publication: 1,4,10,16,21-Pentaaza-7,13,24-triazoniabicyclo[8.8.8]hexacosane monohydrate clathrate trichloride hexahydrate
• Authors of publication: Farrell, David; McKee, Vickie; Nelson, Jane
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 1
• Pages of publication: o81 - o83
• a: 14.271 ± 0.0006 Å
• b: 14.9228 ± 0.0006 Å
• c: 29.8597 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6359 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0554
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.0897
• Weighted residual factors for all reflections included in the refinement: 0.1023
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No