Information card for entry 7050955

Structure parameters

• Formula: C5 H9 Br I5 N5 O
• Calculated formula: C5 H9 Br I5 N5 O
• Title of publication: Novel sheet-like supramolecular architectures constructed from infinite hydrogen-bonded, protonated adenine???water???halide and polyiodide ribbons
• Authors of publication: Cheng, Ya-Jun; Wang, Zhe-Ming; Liao, Chun-Sheng; Yan, Chun-Hua
• Journal of publication: New Journal of Chemistry
• Year of publication: 2002
• Journal volume: 26
• Journal issue: 10
• Pages of publication: 1360
• a: 8.4401 ± 0.0003 Å
• b: 10.5059 ± 0.0004 Å
• c: 10.647 ± 0.0003 Å
• α: 102.676 ± 0.002°
• β: 92.067 ± 0.002°
• γ: 101.766 ± 0.0016°
• Cell volume: 898.48 ± 0.05 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0608
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.0938
• Weighted residual factors for all reflections included in the refinement: 0.1036
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No