Information card for entry 4509925

Structure parameters

• Formula: C16 H21 N3 O3
• Calculated formula: C16 H21 N3 O3
• SMILES: C1(=O)C(=O)C(=C1NCCN(C)C)NCCc1ccc(cc1)O
• Title of publication: Single-Stranded Molecular Helical Assembly from a Self-Complementary Squaramide Compound
• Authors of publication: Portell, Anna; Prohens, Rafel
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 2
• Pages of publication: 397
• a: 10.2164 ± 0.0008 Å
• b: 6.07487 ± 0.00012 Å
• c: 25.9781 ± 0.0017 Å
• α: 90°
• β: 102.821 ± 0.016°
• γ: 90°
• Cell volume: 1572.09 ± 0.19 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor R(I) for significantly intense reflections: 7.018
• Goodness-of-fit parameter for all reflections: 2.41
• Method of determination: powder diffraction
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No