Information card for entry 7001870

Structure parameters

• Formula: C33 H55 I4 N5 O6
• Calculated formula: C33 H49 I4 N5 O5.99
• Title of publication: Halide binding in laterally non-symmetric aza-oxa cryptands through N/O/C‒H⋯halide interactions with characterization of small water clusters
• Authors of publication: Das, Madhab C.; Ghosh, Sujit K.; Bharadwaj, Parimal K.
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 33
• Pages of publication: 6496 - 6506
• a: 23.091 ± 0.005 Å
• b: 12.858 ± 0.004 Å
• c: 30.162 ± 0.006 Å
• α: 90°
• β: 109.058 ± 0.006°
• γ: 90°
• Cell volume: 8464 ± 4 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.09
• Residual factor for significantly intense reflections: 0.0612
• Weighted residual factors for significantly intense reflections: 0.1277
• Weighted residual factors for all reflections included in the refinement: 0.1752
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No