Information card for entry 7118401

Structure parameters

• Formula: C166 H126 N2 O36
• Calculated formula: C166 H126 N2 O36
• SMILES: OC(=O)c1ccc(c2cc3c(cc2c2ccc(cc2)C(=O)O)c2cc(c(cc2c2cc(c(cc32)c2ccc(cc2)C(=O)O)c2ccc(cc2)C(=O)O)c2ccc(cc2)C(=O)O)c2ccc(cc2)C(=O)O)cc1.OC(=O)c1ccc(c2cc3c(cc2c2ccc(cc2)C(=O)O)c2cc(c(cc2c2cc(c(cc32)c2ccc(cc2)C(=O)O)c2ccc(cc2)C(=O)O)c2ccc(cc2)C(=O)O)c2ccc(cc2)C(=O)O)cc1.O=C(OC)c1ccccc1.O=C(OC)c1ccccc1.O=C(OC)c1ccccc1.O=C(OC)c1ccccc1.O=CN(C)C.O=CN(C)C.O=C(OC)c1ccccc1
• Title of publication: Polymorphs of layered assemblies of hydrogen-bonded hexagonal networks caused by conformational frustration
• Authors of publication: Ichiro Hisaki; Nobuaki Ikenaka; Norimitsu Tohnai; Mikiji Miyata
• Journal of publication: Chem.Commun.
• Year of publication: 2016
• Journal volume: 52
• Pages of publication: 300
• a: 15.3014 ± 0.0003 Å
• b: 20.3447 ± 0.0005 Å
• c: 28.1624 ± 0.0006 Å
• α: 101.571 ± 0.002°
• β: 99.3676 ± 0.0017°
• γ: 103.554 ± 0.0008°
• Cell volume: 8144.6 ± 0.3 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: 0.1423
• Residual factor for significantly intense reflections: 0.1161
• Weighted residual factors for significantly intense reflections: 0.3509
• Weighted residual factors for all reflections included in the refinement: 0.3746
• Goodness-of-fit parameter for all reflections included in the refinement: 1.431
• Diffraction radiation wavelength: 0.8 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No