Information card for entry 7114097

Structure parameters

• Formula: C34 H36 K N3 O18
• Calculated formula: C34 H36 K N3 O18
• SMILES: [K]1234567([O](c8cc(/C=C/C(=O)O)ccc8[O]2CC[O]3CC[O]4CC[O]5CC[O]6c2c([O]1C)cc(/C=C/C(=O)O)cc2)C)Oc1c(N(=[O]7)=O)cc(N(=O)=O)cc1N(=O)=O
• Title of publication: A novel molecular assembly mode of ferulic acid derivatives
• Authors of publication: Miyake, Yasuhito; Hosoda, Asao; Takagaki, Masafumi; Nomura, Eisaku; Taniguchi, Hisaji
• Journal of publication: Chemical Communications
• Year of publication: 2002
• Journal issue: 2
• Pages of publication: 132
• a: 11.91 ± 0.003 Å
• b: 21.46 ± 0.004 Å
• c: 7.556 ± 0.001 Å
• α: 97.547 ± 0.01°
• β: 103.75 ± 0.01°
• γ: 89.281 ± 0.006°
• Cell volume: 1859.3 ± 0.6 ų
• Cell temperature: 296.2 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 significantly intense reflections: 0.0647
• Weighted residual factors for all reflections included in the refinement: 0.1826
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No