Information card for entry 2219510

Structure parameters

• Chemical name: 2-Phenyl-1<i>H</i>-1,3,7,8-tetraazacyclopenta[<i>l</i>]phenanthrene
• Formula: C19 H12 N4
• Calculated formula: C19 H12 N4
• SMILES: c1ccc2c(c3c(cccn3)c3c2nc(c2ccccc2)[nH]3)n1
• Title of publication: 2-Phenyl-1<i>H</i>-1,3,7,8-tetraazacyclopenta[<i>l</i>]phenanthrene
• Authors of publication: Xi, Hong-Min
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 10
• Pages of publication: o1981
• a: 12.3326 ± 0.0015 Å
• b: 12.2334 ± 0.0015 Å
• c: 19.885 ± 0.002 Å
• α: 90°
• β: 104.01 ± 0.002°
• γ: 90°
• Cell volume: 2910.8 ± 0.6 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1509
• Residual factor for significantly intense reflections: 0.0603
• Weighted residual factors for significantly intense reflections: 0.1289
• Weighted residual factors for all reflections included in the refinement: 0.1668
• Goodness-of-fit parameter for all reflections included in the refinement: 0.974
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes