Information card for entry 4503467

Structure parameters

• Formula: C36 H62 I8 N8 O9
• Calculated formula: C36 H62 I8 N8 O9
• SMILES: [I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[NH+]12CC[NH2+]Cc3ccc(cc3)C[NH2+]CC[NH+](CC[NH2+]Cc3ccc(C[NH2+]CC1)cc3)CC[NH2+]Cc1ccc(C[NH2+]CC2)cc1.O.O.O.O.O.O.O.O.O
• Title of publication: Molecular Recognition Studies of an Octaaminocryptand upon Different Degree of Protonation
• Authors of publication: Lakshminarayanan, P. S.; Ravikumar, I.; Suresh, Eringathodi; Ghosh, Pradyut
• Journal of publication: Crystal Growth & Design
• Year of publication: 2008
• Journal volume: 8
• Journal issue: 8
• Pages of publication: 2842
• a: 12.9944 ± 0.0018 Å
• b: 13.839 ± 0.002 Å
• c: 19.109 ± 0.003 Å
• α: 80.371 ± 0.002°
• β: 86.634 ± 0.002°
• γ: 62.009 ± 0.002°
• Cell volume: 2990.9 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1307
• Residual factor for significantly intense reflections: 0.0864
• Weighted residual factors for significantly intense reflections: 0.2102
• Weighted residual factors for all reflections included in the refinement: 0.2361
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No