Information card for entry 1513513

Structure parameters

• Formula: C39 H39 N3 O12
• Calculated formula: C39 H39 N3 O12
• SMILES: Oc1ccc(C[C@H](NC(=O)c2cc(C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)OC)cc(C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)OC)c2)C(=O)OC)cc1
• Title of publication: Porous organic material from discotic tricarboxyamide: side chain-core interactions.
• Authors of publication: Jana, Poulami; Paikar, Arpita; Bera, Santu; Maity, Suman Kumar; Haldar, Debasish
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 1
• Pages of publication: 38 - 41
• a: 9.122 ± 0.002 Å
• b: 16.331 ± 0.004 Å
• c: 12.941 ± 0.003 Å
• α: 90°
• β: 108.021 ± 0.004°
• γ: 90°
• Cell volume: 1833.3 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0918
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.0939
• Weighted residual factors for all reflections included in the refinement: 0.1094
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No