Information card for entry 4505716

Structure parameters

• Formula: C42 H36 N2 O4
• Calculated formula: C42 H36 N2 O4
• SMILES: O=C(Nc1ccc(cc1)CCc1ccc(NC(=O)c2c(cccc2)OCc2ccccc2)cc1)c1ccccc1OCc1ccccc1
• 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: 22.47 ± 0.002 Å
• b: 9.0645 ± 0.0008 Å
• c: 19.9526 ± 0.0018 Å
• α: 90°
• β: 123.935 ± 0.002°
• γ: 90°
• Cell volume: 3371.7 ± 0.5 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 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: 0.1067
• Residual factor for significantly intense reflections: 0.0573
• Weighted residual factors for significantly intense reflections: 0.1511
• Weighted residual factors for all reflections included in the refinement: 0.1724
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No