Information card for entry 7151537

Structure parameters

• Formula: C23 H41 N5 O2
• Calculated formula: C23 H41 N5 O2
• SMILES: O=C(Nc1nc(NC(=O)NCCCCCCCC)ccc1)NCCCCCCCC
• Title of publication: A new urea gelator: incorporation of intra- and intermolecular hydrogen bonding for stable 1D self-assembly
• Authors of publication: Yabuuchi, Kazuhiro; Marfo-Owusu, Emmanuel; Kato, Takashi
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2003
• Journal volume: 1
• Journal issue: 19
• Pages of publication: 3464
• a: 21.2 ± 0.003 Å
• b: 26.956 ± 0.006 Å
• c: 9.205 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5260.4 ± 1.5 ų
• Cell temperature: 298 K
• Number of distinct elements: 4
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.179
• Residual factor for significantly intense reflections: 0.094
• Weighted residual factors for all reflections: 0.237
• Weighted residual factors for significantly intense reflections: 0.233
• Weighted residual factors for all reflections included in the refinement: 0.162
• Goodness-of-fit parameter for all reflections: 0.778
• Goodness-of-fit parameter for significantly intense reflections: 1.216
• Goodness-of-fit parameter for all reflections included in the refinement: 0.814
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No