Information card for entry 4103751

Structure parameters

• Formula: C16 H18 N6 O2
• Calculated formula: C16 H18 N6 O2
• SMILES: O=C(OC)c1nc2c(nc(nc2N)N(C)C)n1Cc1ccccc1
• Title of publication: Synthesis, Photophysical Behavior, and Electronic Structure of Push-Pull Purines
• Authors of publication: Roslyn S. Butler; Pamela Cohn; Phillip Tenzel; Khalil A. Abboud; Ronald K. Castellano
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 623 - 633
• a: 6.4306 ± 0.0013 Å
• b: 10.05 ± 0.002 Å
• c: 11.98 ± 0.002 Å
• α: 84.052 ± 0.004°
• β: 84.765 ± 0.003°
• γ: 88.383 ± 0.004°
• Cell volume: 766.7 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.055
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.0982
• Weighted residual factors for all reflections included in the refinement: 0.1046
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No