Information card for entry 4127928

Structure parameters

• Formula: C88 H73 Cl N10 O16
• Calculated formula: C88 H73 Cl N10 O16
• SMILES: Clc1c(Cl)ccc(Cl)c1.OC(=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.O=C1N(CCC1)C.O=C1N(CCC1)C.O=C1N(CCC1)C.O=C1N(CCC1)C
• 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: 23.5339 ± 0.00013 Å
• b: 25.9485 ± 0.00012 Å
• c: 27.4962 ± 0.00015 Å
• α: 108.671 ± 0.0004°
• β: 100.83 ± 0.0005°
• γ: 108.27 ± 0.0005°
• Cell volume: 14309.1 ± 0.16 ų
• Cell temperature: 223 K
• Ambient diffraction temperature: 223 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.086
• Residual factor for significantly intense reflections: 0.0788
• Weighted residual factors for significantly intense reflections: 0.2515
• Weighted residual factors for all reflections included in the refinement: 0.2597
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No