Information card for entry 4505711

Structure parameters

• Formula: C44 H72 N2 O4
• Calculated formula: C44 H72 N2 O4
• SMILES: O(CCCCCCCCCCCC)c1ccccc1C(=O)NCCCCCCNC(=O)c1c(cccc1)OCCCCCCCCCCCC
• Title of publication: Interplay of Weak Interactions and Structural Features in the Solid State Self-Assembly of Symmetric Diamides
• Authors of publication: Feng, Zheng; Fan, Ailong; Valiyaveettil, Suresh; Vittal, Jagadese J.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2003
• Journal volume: 3
• Journal issue: 4
• Pages of publication: 555
• a: 37.165 ± 0.003 Å
• b: 5.0701 ± 0.0004 Å
• c: 23.508 ± 0.002 Å
• α: 90°
• β: 101.754 ± 0.002°
• γ: 90°
• Cell volume: 4336.7 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.177
• Residual factor for significantly intense reflections: 0.0831
• Weighted residual factors for significantly intense reflections: 0.1409
• Weighted residual factors for all reflections included in the refinement: 0.1729
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No