Information card for entry 4031342

Structure parameters

• Common name: PhBTP
• Chemical name: 2,6-bis(6-phenyl-1,2,4-triazin-3-yl)pyridine
• Formula: C23 H15 N7
• Calculated formula: C23 H15 N7
• SMILES: c1cc(c2ncc(c3ccccc3)nn2)nc(c1)c1ncc(c2ccccc2)nn1
• Title of publication: Regioselective Synthesis of V-Shaped Bistriazinyl-phenanthrolines.
• Authors of publication: Coogan, Niall T.; Chimes, Michael A.; Raftery, James; Mocilac, Pavle; Denecke, Melissa A.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 17
• Pages of publication: 8684 - 8693
• a: 15.3429 ± 0.0008 Å
• b: 6.5112 ± 0.0004 Å
• c: 18.447 ± 0.0009 Å
• α: 90°
• β: 104.72 ± 0.005°
• γ: 90°
• Cell volume: 1782.38 ± 0.17 ų
• Cell temperature: 150.02 ± 0.1 K
• Ambient diffraction temperature: 150.02 ± 0.1 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0571
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.1136
• Weighted residual factors for all reflections included in the refinement: 0.1225
• Goodness-of-fit parameter for all reflections included in the refinement: 1.129
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No