Information card for entry 4116551

Structure parameters

• Formula: C30 H44 N10 O6
• Calculated formula: C30 H44 N10 O6
• SMILES: O=c1nc([nH]c(c1)C)NC(=O)NC(C)(C)c1cccc(c1)C(NC(=O)Nc1[nH]c(cc(=O)n1)C)(C)C.O=CN(C)C.O=CN(C)C
• Title of publication: Cooperative Dynamics in Duplexes of Stacked Hydrogen-Bonded Moieties
• Authors of publication: Brigitte J. B. Folmer; Rint P. Sijbesma; Huub Kooijman; Anthony L. Spek; E. W. Meijer
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 1999
• Journal volume: 121
• Pages of publication: 9001 - 9007
• a: 14.2449 ± 0.0015 Å
• b: 14.9691 ± 0.0013 Å
• c: 16.573 ± 0.0015 Å
• α: 111.565 ± 0.007°
• β: 91.186 ± 0.008°
• γ: 97.456 ± 0.007°
• Cell volume: 3249.8 ± 0.6 ų
• Cell temperature: 153 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: 0.1158
• Residual factor for significantly intense reflections: 0.0625
• Weighted residual factors for significantly intense reflections: 0.1442
• Weighted residual factors for all reflections included in the refinement: 0.1717
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No