Information card for entry 7104968

Structure parameters

• Formula: C30 H61 Cl8 N8 O2.5 S3
• Calculated formula: C30 H56 Cl8 N8 S3
• SMILES: s1c2C[NH2+]CC[NH+]3CC[NH2+]Cc4ccc(s4)C[NH2+]CC[NH+](CC[NH2+]Cc1cc2)CC[NH2+]Cc1sc(C[NH2+]CC3)cc1.[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-]
• Title of publication: Encapsulated chloride coordinating with two in?in protons of bridgehead amines in an octaprotonated azacryptand.
• Authors of publication: Saeed, Musabbir A; Fronczek, Frank R; Hossain, Md Alamgir
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2009
• Journal issue: 42
• Pages of publication: 6409 - 6411
• a: 12.7445 ± 0.001 Å
• b: 12.7445 ± 0.001 Å
• c: 19.393 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 2727.9 ± 0.4 ų
• Cell temperature: 100 ± 0.5 K
• Ambient diffraction temperature: 100 ± 0.5 K
• Number of distinct elements: 6
• Space group number: 176
• Hermann-Mauguin space group symbol: P 63/m
• Hall space group symbol: -P 6c
• Residual factor for all reflections: 0.048
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.096
• Weighted residual factors for all reflections included in the refinement: 0.1
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No