Information card for entry 4107706

Structure parameters

• Formula: C25 H47 N5 O2
• Calculated formula: C25 H47 N5 O2
• SMILES: Oc1nc(nc(N(CCCC)CCCC)c1)NC(=O)NCCCCCCCCCCCC
• Title of publication: The Mechanism of Ureido-Pyrimidinone:2,7-Diamido-Naphthyridine Complexation and the Presence of Kinetically Controlled Pathways in Multicomponent Hydrogen-Bonded Systems
• Authors of publication: Tom F. A. de Greef; G. B. W. L. Ligthart; Martin Lutz; Anthony L. Spek; E. W. Meijer; Rint P. Sijbesma
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 5479 - 5486
• a: 10.303 ± 0.0002 Å
• b: 10.9384 ± 0.0002 Å
• c: 14.1351 ± 0.0003 Å
• α: 93.0804 ± 0.0006°
• β: 109.592 ± 0.0007°
• γ: 114.887 ± 0.0009°
• Cell volume: 1325.56 ± 0.05 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0769
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.1129
• Weighted residual factors for all reflections included in the refinement: 0.1266
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No