Information card for entry 4133516

Structure parameters

• Formula: C45 H51 N9 O9
• Calculated formula: C45 H51 N9 O9
• SMILES: O=C(Nc1ccccc1)NC=C1C(=O)C(C(=O)C(C1=O)=CNC(=O)Nc1ccccc1)=CNC(=O)Nc1ccccc1.O=C1N(CCC1)C.O=C1N(C)CCC1.O=C1N(CCC1)C
• Title of publication: Urea-Linked Covalent Organic Frameworks.
• Authors of publication: Zhao, Chenfei; Diercks, Christian S.; Zhu, Chenhui; Hanikel, Nikita; Pei, Xiaokun; Yaghi, Omar M.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 48
• Pages of publication: 16438 - 16441
• a: 32.4628 ± 0.0015 Å
• b: 19.1378 ± 0.001 Å
• c: 14.8992 ± 0.0008 Å
• α: 90°
• β: 116.386 ± 0.002°
• γ: 90°
• Cell volume: 8292 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 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: 0.1027
• Residual factor for significantly intense reflections: 0.0842
• Weighted residual factors for significantly intense reflections: 0.2357
• Weighted residual factors for all reflections included in the refinement: 0.2604
• Goodness-of-fit parameter for all reflections included in the refinement: 0.983
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No