Information card for entry 4127929

Structure parameters

• Formula: C66 H36 N6 O12
• Calculated formula: C66 H36 N6 O12
• SMILES: O=C(O)c1ccc(c2cc3nc4c(nc3cc2c2ccc(cc2)C(=O)O)c2nc3cc(c(cc3nc2c2nc3cc(c(cc3nc42)c2ccc(cc2)C(=O)O)c2ccc(cc2)C(=O)O)c2ccc(cc2)C(=O)O)c2ccc(cc2)C(=O)O)cc1
• Title of publication: Acid Responsive Hydrogen-Bonded Organic Frameworks.
• Authors of publication: Hisaki, Ichiro; Suzuki, Yuto; Gomez, Eduardo; Ji, Qin; Tohnai, Norimitsu; Nakamura, Takayoshi; Douhal, Abderrazzak
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 5
• Pages of publication: 2111 - 2121
• a: 7.27754 ± 0.00017 Å
• b: 20.8039 ± 0.0004 Å
• c: 21.7135 ± 0.0004 Å
• α: 76.5118 ± 0.0017°
• β: 89.6714 ± 0.0017°
• γ: 86.3993 ± 0.0018°
• Cell volume: 3190.33 ± 0.12 ų
• Cell temperature: 213 K
• Ambient diffraction temperature: 213 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0935
• Residual factor for significantly intense reflections: 0.0808
• Weighted residual factors for significantly intense reflections: 0.249
• Weighted residual factors for all reflections included in the refinement: 0.2648
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No