Information card for entry 4031343

Structure parameters

• Common name: PhBTPhen
• Chemical name: 2,9-bis(6-phenyl-1,2,4-triazin-3-yl)-1,10-phenanthroline
• Formula: C33 H25 N9 O
• Calculated formula: C33 H25 N8.922 O
• SMILES: n1nc(c2ccccc2)cnc1c1nc2c(cc1)ccc1c2nc(c2ncc(c3ccccc3)nn2)cc1.N(C)(C)C=O
• 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: 26.786 ± 0.003 Å
• b: 6.1087 ± 0.0005 Å
• c: 32.53 ± 0.004 Å
• α: 90°
• β: 97.922 ± 0.01°
• γ: 90°
• Cell volume: 5272 ± 1 ų
• Cell temperature: 150.03 ± 0.1 K
• Ambient diffraction temperature: 150.03 ± 0.1 K
• Number of distinct elements: 4
• 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: 0.1463
• Residual factor for significantly intense reflections: 0.1048
• Weighted residual factors for significantly intense reflections: 0.2177
• Weighted residual factors for all reflections included in the refinement: 0.2377
• Goodness-of-fit parameter for all reflections included in the refinement: 1.183
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No