Information card for entry 4518394

Structure parameters

• Chemical name: 1,10-phenanthroline-5,6-dicarbonitrile
• Formula: C14 H6 N4
• Calculated formula: C14 H6 N4
• SMILES: c12ncccc1c(c(c1cccnc21)C#N)C#N
• Title of publication: Comparing Crystallizations in Three Dimensions and Two Dimensions: Behavior of Isomers of [2,2?-Bipyridine]dicarbonitrile and [1,10-Phenanthroline]dicarbonitrile
• Authors of publication: Peter, Aneeshma; Mohan, Midhun; Maris, Thierry; Wuest, James D.; Duong, Adam
• Journal of publication: Crystal Growth and Design
• Year of publication: 2017
• Journal volume: 17
• Pages of publication: 5242 - 5248
• a: 10.3518 ± 0.0015 Å
• b: 15.7549 ± 0.0019 Å
• c: 13.4816 ± 0.0018 Å
• α: 90°
• β: 106.318 ± 0.009°
• γ: 90°
• Cell volume: 2110.2 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0323
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for significantly intense reflections: 0.0771
• Weighted residual factors for all reflections included in the refinement: 0.0771
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No