Information card for entry 1513494

Structure parameters

• Formula: C135 H100 Cl13 N6 O6
• Calculated formula: C135 H100 Cl13 N6 O6
• SMILES: C12c3cc4nc5c6cc(cc7C(=O)C(=O)c8cc(cc(c5nc4cc3C(c3cc4nc5c9cc(cc%10C(=O)C(=O)c%11cc(cc(c5nc4cc13)c%11c9%10)C(C)(C)C)C(C)(C)C)c1c2cc2nc3c4cc(cc5C(=O)C(=O)c9cc(cc(c3nc2c1)c9c45)C(C)(C)C)C(C)(C)C)c8c67)C(C)(C)C)C(C)(C)C.Clc1c(Cl)cccc1.Clc1c(Cl)cccc1.Clc1c(Cl)cccc1.Clc1c(Cl)cccc1.Clc1c(Cl)cccc1.Clc1c(Cl)cccc1.Clc1c(Cl)cccc1
• Title of publication: Rigid π-Extended Triptycenes via a Hexaketone Precursor.
• Authors of publication: Kohl, Bernd; Rominger, Frank; Mastalerz, Michael
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 3
• Pages of publication: 704 - 707
• a: 22.1444 ± 0.0004 Å
• b: 37.274 ± 0.0008 Å
• c: 27.7739 ± 0.0005 Å
• α: 90°
• β: 94.0785 ± 0.0016°
• γ: 90°
• Cell volume: 22866.8 ± 0.8 ų
• Cell temperature: 120 ± 0.1 K
• Ambient diffraction temperature: 120 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1785
• Residual factor for significantly intense reflections: 0.1376
• Weighted residual factors for significantly intense reflections: 0.3801
• Weighted residual factors for all reflections included in the refinement: 0.4208
• Goodness-of-fit parameter for all reflections included in the refinement: 1.565
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No