Information card for entry 1513514

Structure parameters

• Formula: C27 H39 N3 O9 S3
• Calculated formula: C27 H39 N3 O9 S3
• SMILES: O=C([C@@H](NC(=O)c1cc(cc(c1)C(=O)N[C@H](C(=O)OC)CCSC)C(=O)N[C@H](C(=O)OC)CCSC)CCSC)OC
• 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: 16.4549 ± 0.0012 Å
• b: 16.4549 ± 0.0012 Å
• c: 21.286 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 4991.3 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 170
• Hermann-Mauguin space group symbol: P 65
• Hall space group symbol: P 65
• Residual factor for all reflections: 0.169
• Residual factor for significantly intense reflections: 0.078
• Weighted residual factors for significantly intense reflections: 0.1972
• Weighted residual factors for all reflections included in the refinement: 0.2483
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No