Information card for entry 4025330

Structure parameters

• Chemical name: 1,2-bis(6-methyl-9-phenyl-9H-purin-8-yl)benzene
• Formula: C30 H22 N8
• Calculated formula: C30 H22 N8
• SMILES: c1nc(c2c(n1)n(c(n2)c1ccccc1c1nc2c(ncnc2C)n1c1ccccc1)c1ccccc1)C
• Title of publication: Intramolecular Direct C-H Arylation Approach to Fused Purines. Synthesis of Purino[8,9-f]phenanthridines and 5,6-Dihydropurino[8,9-a]isoquinolines
• Authors of publication: Igor Čerňa; Radek Pohl; Blanka Klepetářová; Michal Hocek
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Journal issue: 7
• Pages of publication: 2302 - 2308
• a: 15.3485 ± 0.0011 Å
• b: 9.7269 ± 0.0004 Å
• c: 18.4269 ± 0.0013 Å
• α: 90°
• β: 119.133 ± 0.009°
• γ: 90°
• Cell volume: 2403 ± 0.3 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0587
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for all reflections: 0.0642
• Weighted residual factors for significantly intense reflections: 0.0558
• Weighted residual factors for all reflections included in the refinement: 0.0558
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0986
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No