Information card for entry 4022616

Structure parameters

• Formula: C11 H15 N7 O2
• Calculated formula: C11 H15 N7 O2
• SMILES: C1(=O)N(C=C(C(=O)N1)c1nc(nc(n1)N)N)CCCC
• Title of publication: Janus-AT Bases: Synthesis, Self-Assembly, and Solid State Structures
• Authors of publication: Ali Asadi; Brian O. Patrick; David M. Perrin
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 466 - 475
• a: 17.339 ± 0.001 Å
• b: 19.36 ± 0.002 Å
• c: 17.462 ± 0.002 Å
• α: 90°
• β: 117.007 ± 0.003°
• γ: 90°
• Cell volume: 5222.5 ± 0.9 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1103
• Residual factor for significantly intense reflections: 0.0617
• Weighted residual factors for significantly intense reflections: 0.1549
• Weighted residual factors for all reflections included in the refinement: 0.1847
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No