Information card for entry 4505684

Structure parameters

• Formula: C22 H12 N2
• Calculated formula: C22 H12 N2
• SMILES: c1c(c2ccccc2cn1)C#CC#Cc1cncc2c1cccc2
• 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: 3.816 ± 0.002 Å
• b: 25.504 ± 0.013 Å
• c: 7.767 ± 0.004 Å
• α: 90°
• β: 93.988 ± 0.009°
• γ: 90°
• Cell volume: 754.1 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1033
• Residual factor for significantly intense reflections: 0.0856
• Weighted residual factors for significantly intense reflections: 0.1345
• Weighted residual factors for all reflections included in the refinement: 0.142
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No