Information card for entry 4032742

Structure parameters

• Formula: C36 H22 O5
• Calculated formula: C36 H22 O5
• SMILES: O1[C@@]2([C@H]3[C@@H]([C@]1(c1c2cccc1)c1ccccc1)c1cc2C(=O)c4c(O)ccc(O)c4C(=O)c2cc31)c1ccccc1
• Title of publication: Naphthazarin-Polycyclic Conjugated Hydrocarbons and Iptycenes.
• Authors of publication: Dengiz, Cagatay; Luppino, Sarah P.; Gutierrez, Gregory D.; Swager, Timothy M.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 14
• Pages of publication: 7470 - 7480
• a: 16.2777 ± 0.0009 Å
• b: 8.0337 ± 0.0005 Å
• c: 19.5542 ± 0.0011 Å
• α: 90°
• β: 92.8884 ± 0.0011°
• γ: 90°
• Cell volume: 2553.9 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• 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: 0.0682
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.1056
• Weighted residual factors for all reflections included in the refinement: 0.1188
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No