Information card for entry 7217883

Structure parameters

• Common name: 4-iodo-5-methylisoxazol-3-amine
• Chemical name: 4-iodo-5-methylisoxazol-3-amine
• Formula: C4 H5 I N2 O
• Calculated formula: C4 H5 I N2 O
• SMILES: Ic1c(onc1N)C
• Title of publication: Energetic and Topological Approach for Characterization of Supramolecular Clusters in Organic Crystals
• Authors of publication: Frizzo, Clarissa Piccinin; Martins, Marcos A. P.; Tier, Aniele; Gindri, Izabelle M.; Meyer, Alexandre R.; Zanatta, Nilo; Bonacorso, Helio G.; Martins, Anna C. L.
• Journal of publication: RSC Adv.
• Year of publication: 2014
• a: 6.5261 ± 0.0003 Å
• b: 7.3488 ± 0.0003 Å
• c: 7.6401 ± 0.0003 Å
• α: 96.998 ± 0.003°
• β: 100.396 ± 0.003°
• γ: 113.411 ± 0.003°
• Cell volume: 323.04 ± 0.03 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0256
• Residual factor for significantly intense reflections: 0.0219
• Weighted residual factors for significantly intense reflections: 0.0511
• Weighted residual factors for all reflections included in the refinement: 0.0531
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No