Information card for entry 4027520

Structure parameters

• Formula: C25 H34 N6 O6
• Calculated formula: C25 H34 N6 O6
• SMILES: O(CC(C)C)c1ccccc1C(=O)NNC(=O)NCNC(=O)NNC(=O)c1ccccc1OCC(C)C
• Title of publication: Amidourea-Based Hydrogen-Bonded Heteroduplexes: Structure and Assembling Selectivity
• Authors of publication: Wei-Jun Chu; Jianming Chen; Chuan-Feng Chen; Yong Yang; Zhigang Shuai
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 7815 - 7822
• a: 8.2833 ± 0.0017 Å
• b: 11.337 ± 0.002 Å
• c: 14.145 ± 0.003 Å
• α: 88.66 ± 0.03°
• β: 84.99 ± 0.03°
• γ: 80.94 ± 0.03°
• Cell volume: 1306.7 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.24
• Residual factor for significantly intense reflections: 0.1392
• Weighted residual factors for significantly intense reflections: 0.2236
• Weighted residual factors for all reflections included in the refinement: 0.274
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No