Information card for entry 2010644

Structure parameters

• Chemical name: morpholine β-iodophenylacetylene complex (1:1)
• Formula: C12 H14 I N O
• Calculated formula: C12 H14 I N O
• SMILES: IC#Cc1ccccc1.O1CCNCC1
• Title of publication: Morpholine‒β-iodophenylacetylene (1/1) revisited: an exceptionally short I···N contact
• Authors of publication: Batsanov, Andrei S.; Howard, Judith A. K.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 2
• Pages of publication: 252 - 253
• a: 8.867 ± 0.001 Å
• b: 4.8579 ± 0.0002 Å
• c: 29.39 ± 0.002 Å
• α: 90°
• β: 96.05 ± 0.01°
• γ: 90°
• Cell volume: 1258.92 ± 0.18 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.032
• Residual factor for significantly intense reflections: 0.0286
• Weighted residual factors for all reflections included in the refinement: 0.0583
• Goodness-of-fit parameter for all reflections included in the refinement: 1.295
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes