Information card for entry 4127930

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(C(=O)O)cc2)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: 7.3893 ± 0.0004 Å
• b: 19.398 ± 0.0011 Å
• c: 21.3787 ± 0.001 Å
• α: 80.108 ± 0.004°
• β: 88.822 ± 0.004°
• γ: 82.022 ± 0.005°
• Cell volume: 2989.6 ± 0.3 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 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: 0.1888
• Residual factor for significantly intense reflections: 0.1163
• Weighted residual factors for significantly intense reflections: 0.3031
• Weighted residual factors for all reflections included in the refinement: 0.3618
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No