Information card for entry 4505685

Structure parameters

• Formula: C24 H12 I4 N2
• Calculated formula: C24 H12 I4 N2
• SMILES: c1c(c2ccccc2cn1)C#CC#Cc1cncc2c1cccc2.IC(=C(I)I)I
• Title of publication: Crystal Engineering through Halogen Bonding. 2. Complexes of Diacetylene-Linked Heterocycles with Organic Iodides
• Authors of publication: Crihfield, April; Hartwell, Joshua; Phelps, Dustin; Walsh, Rosa Bailey; Harris, Jeffery L.; Payne, John F.; Pennington, William T.; Hanks, Timothy W.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2003
• Journal volume: 3
• Journal issue: 3
• Pages of publication: 313
• a: 7.362 ± 0.001 Å
• b: 19.278 ± 0.004 Å
• c: 4.2134 ± 0.0005 Å
• α: 94.07 ± 0.01°
• β: 98.13 ± 0.01°
• γ: 97.22 ± 0.01°
• Cell volume: 584.88 ± 0.16 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0693
• Residual factor for significantly intense reflections: 0.0599
• Weighted residual factors for significantly intense reflections: 0.1514
• Weighted residual factors for all reflections included in the refinement: 0.1555
• Goodness-of-fit parameter for all reflections included in the refinement: 1.205
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No