Information card for entry 1555634

Structure parameters

• Formula: C22 H14 N2
• Calculated formula: C22 H14 N2
• SMILES: c1ccc2c(c3c(cccc3c3cccnc23)c2ccccc2)n1
• Title of publication: Gram Scale Synthesis of Benzophenanthroline and Its Blue Phosphorescent Platinum Complex.
• Authors of publication: Saris, Patrick J. G.; Thompson, Mark E.
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 16
• Pages of publication: 3960 - 3963
• a: 9.5057 ± 0.0005 Å
• b: 14.8773 ± 0.0007 Å
• c: 11.4295 ± 0.0006 Å
• α: 90°
• β: 110.562 ± 0.001°
• γ: 90°
• Cell volume: 1513.38 ± 0.13 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0572
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.1121
• Weighted residual factors for all reflections included in the refinement: 0.1232
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No