Information card for entry 4103752

Structure parameters

• Formula: C18 H21 N7 O3
• Calculated formula: C18 H21 N7 O3
• SMILES: n1c(nc2n(c(nc2c1N)C(=O)NCC(=O)OC)Cc1ccccc1)N(C)C
• 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: 10.6415 ± 0.0008 Å
• b: 13.5541 ± 0.001 Å
• c: 13.043 ± 0.0009 Å
• α: 90°
• β: 107.01 ± 0.01°
• γ: 90°
• Cell volume: 1799 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0545
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.1101
• Weighted residual factors for all reflections included in the refinement: 0.1162
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No