Information card for entry 4518395

Structure parameters

• Chemical name: 1,10-phenanthroline-4,7-dicarbonitrile
• Formula: C14 H6 N4
• Calculated formula: C14 H6 N4
• SMILES: c1cc(c2c(c3c(cc2)c(ccn3)C#N)n1)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: 6.9215 ± 0.0002 Å
• b: 14.7012 ± 0.0003 Å
• c: 10.7329 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1092.12 ± 0.04 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 3
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0384
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for significantly intense reflections: 0.0802
• Weighted residual factors for all reflections included in the refinement: 0.0845
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No