Information card for entry 4104909

Structure parameters

• Formula: C38 H26 N6 O5
• Calculated formula: C38 H26 N6 O5
• SMILES: c1cnccc1C#Cc1ccc(c2c1CN1C(=O)NC3(C1(c1ccccc1)N(C2)C(=O)N3)c1ccccc1)C#Cc1ccncc1.O.O.O
• Title of publication: Supramolecular Rhombic Grids Formed from Bimolecular Building Blocks
• Authors of publication: Neng-Fang She; Meng Gao; Xiang-Gao Meng; Guang-Fu Yang; Johannes A. A. W. Elemans; An-Xin Wu; Lyle Isaacs
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 11695 - 11697
• a: 13.0506 ± 0.0013 Å
• b: 15.4094 ± 0.0015 Å
• c: 16.2829 ± 0.0016 Å
• α: 90°
• β: 97.462 ± 0.002°
• γ: 90°
• Cell volume: 3246.8 ± 0.6 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1644
• Residual factor for significantly intense reflections: 0.0794
• Weighted residual factors for significantly intense reflections: 0.1935
• Weighted residual factors for all reflections included in the refinement: 0.2283
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No