Information card for entry 4503464

Structure parameters

• Formula: C72 H112 I4 N16 O10
• Calculated formula: C72 H112 I4 N16 O10
• SMILES: [I-].[I-].[I-].[I-].N12CCNCc3ccc(cc3)C[NH2+]CCN(CCNCc3ccc(C[NH2+]CC1)cc3)CC[NH2+]Cc1ccc(CNCC2)cc1.N12CCNCc3ccc(cc3)CNCCN(CCNCc3ccc(CNCC1)cc3)CCNCc1ccc(C[NH2+]CC2)cc1.O.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: 12.7491 ± 0.0009 Å
• b: 11.7037 ± 0.0008 Å
• c: 28.784 ± 0.002 Å
• α: 90°
• β: 90.449 ± 0.001°
• γ: 90°
• Cell volume: 4294.8 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.0703
• Residual factor for significantly intense reflections: 0.0674
• Weighted residual factors for significantly intense reflections: 0.18
• Weighted residual factors for all reflections included in the refinement: 0.183
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No