Information card for entry 4505683

Structure parameters

• Formula: C28 H12 F4 I2 N2
• Calculated formula: C28 H12 F4 I2 N2
• SMILES: c1(c(c(F)c(c(c1F)F)I)F)I.c1nc2c(cc1C#CC#Cc1cnc3c(c1)cccc3)cccc2
• 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: 19.293 ± 0.004 Å
• b: 9.546 ± 0.0019 Å
• c: 15.771 ± 0.003 Å
• α: 90°
• β: 121.774 ± 0.006°
• γ: 90°
• Cell volume: 2469.3 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.053
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.0861
• Weighted residual factors for all reflections included in the refinement: 0.0869
• Goodness-of-fit parameter for all reflections included in the refinement: 1.112
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No