Information card for entry 4101252

Structure parameters

• Formula: C17 H30 N4 O2
• Calculated formula: C17 H30 N4 O2
• SMILES: c1(=O)n(ccc(n1)NC(=O)NCCCCCC)CCCCCC
• Title of publication: Quadruply hydrogen bonded cytosine modules for supramolecular applications.
• Authors of publication: Lafitte, Valérie G H; Aliev, Abil E; Horton, Peter N; Hursthouse, Michael B; Bala, Kason; Golding, Peter; Hailes, Helen C
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Journal issue: 20
• Pages of publication: 6544 - 6545
• a: 4.5636 ± 0.0012 Å
• b: 9.979 ± 0.003 Å
• c: 20.116 ± 0.006 Å
• α: 81.1 ± 0.03°
• β: 86.46 ± 0.02°
• γ: 88.48 ± 0.03°
• Cell volume: 903.2 ± 0.5 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0795
• Residual factor for significantly intense reflections: 0.0572
• Weighted residual factors for significantly intense reflections: 0.1346
• Weighted residual factors for all reflections included in the refinement: 0.1499
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No